1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione

C49H82Fe2N4O15 — CID 162020276

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione
SMILESC.C1CCC2CCCCC2C1.CC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(/C)O)=C(\C)O.CC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O.CC(=O)CC(C)=O.CC(=O)O.CC(=O)O.CO.[Fe].[Fe]
InChIInChI=1S/2C14H20N2O4.C10H18.C5H8O2.2C2H4O2.CH4O.CH4.2Fe/c2*1-9(17)13(10(2)18)7-15-5-6-16-8-14(11(3)19)12(4)20;1-2-6-10-8-4-3-7-9(10)5-1;1-4(6)3-5(2)7;2*1-2(3)4;1-2;;;/h2*7-8,17,19H,5-6H2,1-4H3;9-10H,1-8H2;3H2,1-2H3;2*1H3,(H,3,4);2H,1H3;1H4;;/b13-9?,14-11?,15-7+,16-8+;13-9+,14-11+,15-7+,16-8+;;;;;;;;
InChIKeyDSSLBWJMMAHBTG-KXVUVTRCSA-N
MW1078.90 g/mol
LogP8.28
Rot. Bonds16

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione (PubChem CID 162020276) has the molecular formula C49H82Fe2N4O15 and a molecular weight of 1078.90 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione
PubChem CID162020276
Molecular FormulaC49H82Fe2N4O15
Molecular Weight1078.90 g/mol
Exact Mass1078.45
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione
SMILESC.C1CCC2CCCCC2C1.CC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(/C)O)=C(\C)O.CC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O.CC(=O)CC(C)=O.CC(=O)O.CC(=O)O.CO.[Fe].[Fe]
InChIInChI=1S/2C14H20N2O4.C10H18.C5H8O2.2C2H4O2.CH4O.CH4.2Fe/c2*1-9(17)13(10(2)18)7-15-5-6-16-8-14(11(3)19)12(4)20;1-2-6-10-8-4-3-7-9(10)5-1;1-4(6)3-5(2)7;2*1-2(3)4;1-2;;;/h2*7-8,17,19H,5-6H2,1-4H3;9-10H,1-8H2;3H2,1-2H3;2*1H3,(H,3,4);2H,1H3;1H4;;/b13-9?,14-11?,15-7+,16-8+;13-9+,14-11+,15-7+,16-8+;;;;;;;;
InChIKeyDSSLBWJMMAHBTG-KXVUVTRCSA-N
XLogP8.28
TPSA327.61 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001078.90
LogP ≤ 58.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione with MolForge

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Related Compounds

3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron
CID 154442383
(E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
CID 146028410
acetic acid;cyclohexylcyclohexane
CID 67293698
(E)-3-[[3-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-2-[[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]methyl]-2-methylpropyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135452556
(3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one
CID 137096034
(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135452557
3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one
CID 135495008
barium(2+);pentane-2,4-dione
CID 23298949
ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
acetic acid;bicyclo[2.2.0]hexane;ethane
CID 123577284
pentane-2,4-dione;pentane-2,3,4-trione
CID 88513222

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione (CID 162020276) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione is C.C1CCC2CCCCC2C1.CC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(/C)O)=C(\C)O.CC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O.CC(=O)CC(C)=O.CC(=O)O.CC(=O)O.CO.[Fe].[Fe].
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione?
The InChIKey is DSSLBWJMMAHBTG-KXVUVTRCSA-N. The full InChI is InChI=1S/2C14H20N2O4.C10H18.C5H8O2.2C2H4O2.CH4O.CH4.2Fe/c2*1-9(17)13(10(2)18)7-15-5-6-16-8-14(11(3)19)12(4)20;1-2-6-10-8-4-3-7-9(10)5-1;1-4(6)3-5(2)7;2*1-2(3)4;1-2;;;/h2*7-8,17,19H,5-6H2,1-4H3;9-10H,1-8H2;3H2,1-2H3;2*1H3,(H,3,4);2H,1H3;1H4;;/b13-9?,14-11?,15-7+,16-8+;13-9+,14-11+,15-7+,16-8+;;;;;;;;.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione has a molecular weight of 1078.90 g/mol, XLogP of 8.28, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione is sourced from PubChem (CID 162020276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).