butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene

C36H49FO2 — CID 143694242

IUPACbutane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene
SMILESC=C(/C=C\C(=C/C)CC)CCCC.CCCC.Cc1ccccc1.O=C(Cc1ccc(F)cc1)c1ccco1
InChIInChI=1S/C13H22.C12H9FO2.C7H8.C4H10/c1-5-8-9-12(4)10-11-13(6-2)7-3;13-10-5-3-9(4-6-10)8-11(14)12-2-1-7-15-12;1-7-5-3-2-4-6-7;1-3-4-2/h6,10-11H,4-5,7-9H2,1-3H3;1-7H,8H2;2-6H,1H3;3-4H2,1-2H3/b11-10-,13-6-;;;
InChIKeyFKZMQSUHWJAEEL-BQKIKQBLSA-N
MW532.78 g/mol
LogP11.29
Rot. Bonds10

About butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene

butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene (PubChem CID 143694242) has the molecular formula C36H49FO2 and a molecular weight of 532.78 g/mol. Its IUPAC name is butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene.

Molecular Properties

Compound Namebutane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene
PubChem CID143694242
Molecular FormulaC36H49FO2
Molecular Weight532.78 g/mol
Exact Mass532.37
IUPAC Namebutane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene
SMILESC=C(/C=C\C(=C/C)CC)CCCC.CCCC.Cc1ccccc1.O=C(Cc1ccc(F)cc1)c1ccco1
InChIInChI=1S/C13H22.C12H9FO2.C7H8.C4H10/c1-5-8-9-12(4)10-11-13(6-2)7-3;13-10-5-3-9(4-6-10)8-11(14)12-2-1-7-15-12;1-7-5-3-2-4-6-7;1-3-4-2/h6,10-11H,4-5,7-9H2,1-3H3;1-7H,8H2;2-6H,1H3;3-4H2,1-2H3/b11-10-,13-6-;;;
InChIKeyFKZMQSUHWJAEEL-BQKIKQBLSA-N
XLogP11.29
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-methylbenzene;1-phenylpropan-2-one;(3Z,5Z)-N,N,5-triethylhepta-1,3,5-trien-2-amine
CID 143695973
1-[(Z,3Z)-3-ethylidene-6-methylidenenon-4-enyl]-4-fluorobenzene
CID 143694215
1-(furan-2-yl)undecan-1-one
CID 15721327
1-(5-methylfuran-2-yl)-2-phenylethanone
CID 4610358
2-hex-1-en-2-ylfuran
CID 91416997
[3-(furan-2-yl)-3-oxopropanoyl] pentanoate
CID 142062801
2-(4-chlorophenyl)-1-(furan-2-yl)ethanone
CID 11096153
1-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-2-phenylethanone
CID 176657084
furan-2-carboxylic acid;hexane
CID 157215891
1-[5-(4-fluorophenyl)furan-2-yl]propan-1-one
CID 62632212
N-[2-(pentanoylamino)ethyl]furan-2-carboxamide
CID 33189840
(Z)-1-(furan-2-yl)oct-3-en-1-one
CID 15606164

Frequently Asked Questions

What is the IUPAC name of butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene?
The IUPAC name of butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene (CID 143694242) is butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene.
What is the SMILES notation for butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene?
The canonical SMILES for butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene is C=C(/C=C\C(=C/C)CC)CCCC.CCCC.Cc1ccccc1.O=C(Cc1ccc(F)cc1)c1ccco1.
What is the InChIKey of butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene?
The InChIKey is FKZMQSUHWJAEEL-BQKIKQBLSA-N. The full InChI is InChI=1S/C13H22.C12H9FO2.C7H8.C4H10/c1-5-8-9-12(4)10-11-13(6-2)7-3;13-10-5-3-9(4-6-10)8-11(14)12-2-1-7-15-12;1-7-5-3-2-4-6-7;1-3-4-2/h6,10-11H,4-5,7-9H2,1-3H3;1-7H,8H2;2-6H,1H3;3-4H2,1-2H3/b11-10-,13-6-;;;.
What are the key properties of butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene?
butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene has a molecular weight of 532.78 g/mol, XLogP of 11.29, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2Z,4Z)-3-ethyl-6-methylidenedeca-2,4-diene;2-(4-fluorophenyl)-1-(furan-2-yl)ethanone;toluene is sourced from PubChem (CID 143694242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).