1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one

C19H31ClOS — CID 21189503

IUPAC1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(=O)CCl
InChIInChI=1S/C19H31ClOS/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-22-14-12-19(21)15-20/h7,9,11H,5-6,8,10,12-15H2,1-4H3/b17-9+,18-11+
InChIKeyGVDLRRMFNIJFFX-XURGJTJWSA-N
MW342.98 g/mol
LogP6.34
Rot. Bonds12

About 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one

1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one (PubChem CID 21189503) has the molecular formula C19H31ClOS and a molecular weight of 342.98 g/mol. Its IUPAC name is 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one.

Molecular Properties

Compound Name1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one
PubChem CID21189503
Molecular FormulaC19H31ClOS
Molecular Weight342.98 g/mol
Exact Mass342.18
IUPAC Name1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(=O)CCl
InChIInChI=1S/C19H31ClOS/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-22-14-12-19(21)15-20/h7,9,11H,5-6,8,10,12-15H2,1-4H3/b17-9+,18-11+
InChIKeyGVDLRRMFNIJFFX-XURGJTJWSA-N
XLogP6.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.98
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
CID 144519189
(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 71498387
(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 88970906
(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 46926172
(2E,6Z)-1-chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 10752589
(2E,6E,10E,14E,18E,22E,26E,30E,34E)-1-chloro-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaene
CID 13174780
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908
(6E)-9-chloro-2,6-dimethylnona-2,6-diene
CID 101240427
(10E)-13-chloro-2,6,10-trimethyltrideca-2,6,10-triene
CID 118038499
4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 130368696
(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid
CID 130368670
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one?
The IUPAC name of 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one (CID 21189503) is 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one.
What is the SMILES notation for 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one?
The canonical SMILES for 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(=O)CCl.
What is the InChIKey of 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one?
The InChIKey is GVDLRRMFNIJFFX-XURGJTJWSA-N. The full InChI is InChI=1S/C19H31ClOS/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-22-14-12-19(21)15-20/h7,9,11H,5-6,8,10,12-15H2,1-4H3/b17-9+,18-11+.
What are the key properties of 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one?
1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one has a molecular weight of 342.98 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one is sourced from PubChem (CID 21189503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).