3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane

C53H86O6 — CID 159276893

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane
SMILESC.CCCCC.CCCCCC1=C(CCCCC)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O.CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C26H40O3.C21H30O3.C5H12.CH4/c1-6-8-10-15-21-22(16-11-9-7-2)25(28)26(29)23(24(21)27)18-17-20(5)14-12-13-19(3)4;1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3;1-3-5-4-2;/h13,17,27H,6-12,14-16,18H2,1-5H3;9,12,14,24H,5-8,10-11,13H2,1-4H3;3-5H2,1-2H3;1H4/b20-17+;16-12+;;
InChIKeyVCYUKAYJXQKIST-ITVSISQFSA-N
MW819.26 g/mol
LogP15.86
Rot. Bonds24

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane (PubChem CID 159276893) has the molecular formula C53H86O6 and a molecular weight of 819.26 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane
PubChem CID159276893
Molecular FormulaC53H86O6
Molecular Weight819.26 g/mol
Exact Mass818.64
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane
SMILESC.CCCCC.CCCCCC1=C(CCCCC)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O.CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C26H40O3.C21H30O3.C5H12.CH4/c1-6-8-10-15-21-22(16-11-9-7-2)25(28)26(29)23(24(21)27)18-17-20(5)14-12-13-19(3)4;1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3;1-3-5-4-2;/h13,17,27H,6-12,14-16,18H2,1-5H3;9,12,14,24H,5-8,10-11,13H2,1-4H3;3-5H2,1-2H3;1H4/b20-17+;16-12+;;
InChIKeyVCYUKAYJXQKIST-ITVSISQFSA-N
XLogP15.86
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.26
LogP ≤ 515.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane with MolForge

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione
CID 153143290
4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione
CID 74932526
3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 140815926
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118338861
3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 176845249
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067637
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-fluoro-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067661
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole
CID 156570794

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane (CID 159276893) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane is C.CCCCC.CCCCCC1=C(CCCCC)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O.CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane?
The InChIKey is VCYUKAYJXQKIST-ITVSISQFSA-N. The full InChI is InChI=1S/C26H40O3.C21H30O3.C5H12.CH4/c1-6-8-10-15-21-22(16-11-9-7-2)25(28)26(29)23(24(21)27)18-17-20(5)14-12-13-19(3)4;1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3;1-3-5-4-2;/h13,17,27H,6-12,14-16,18H2,1-5H3;9,12,14,24H,5-8,10-11,13H2,1-4H3;3-5H2,1-2H3;1H4/b20-17+;16-12+;;.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane has a molecular weight of 819.26 g/mol, XLogP of 15.86, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane is sourced from PubChem (CID 159276893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).