(6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol

C19H34OS — CID 59977221

IUPAC(6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol
SMILESCCCC/C=C\CSCC/C=C\C=C\[C@@H](O)CCCCC
InChIInChI=1S/C19H34OS/c1-3-5-7-9-13-17-21-18-14-10-8-12-16-19(20)15-11-6-4-2/h8-10,12-13,16,19-20H,3-7,11,14-15,17-18H2,1-2H3/b10-8-,13-9-,16-12+/t19-/m0/s1
InChIKeyRPYDKPMDFWOULE-PBVHAWHTSA-N
MW310.55 g/mol
LogP5.91
Rot. Bonds14

About (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol

(6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol (PubChem CID 59977221) has the molecular formula C19H34OS and a molecular weight of 310.55 g/mol. Its IUPAC name is (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol.

Molecular Properties

Compound Name(6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol
PubChem CID59977221
Molecular FormulaC19H34OS
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol
SMILESCCCC/C=C\CSCC/C=C\C=C\[C@@H](O)CCCCC
InChIInChI=1S/C19H34OS/c1-3-5-7-9-13-17-21-18-14-10-8-12-16-19(20)15-11-6-4-2/h8-10,12-13,16,19-20H,3-7,11,14-15,17-18H2,1-2H3/b10-8-,13-9-,16-12+/t19-/m0/s1
InChIKeyRPYDKPMDFWOULE-PBVHAWHTSA-N
XLogP5.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
CID 135030724
(Z)-7-[(3Z,5E,7S)-7-hydroxydodeca-3,5-dienyl]sulfanylhept-5-enoic acid
CID 9862792
(Z)-8-[(2Z,4E,6S)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid
CID 9949850
(7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 59492205
(7Z,10Z,13Z,16Z,19Z)-2-ethylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 59492226
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
(2Z,4E,6S)-1-[(Z)-oct-3-enyl]sulfanylundeca-2,4-dien-6-ol
CID 59871691
(2Z,4E,6S)-1-[(Z)-hept-2-enyl]sulfanylundeca-2,4-dien-6-ol
CID 59871697
(Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid
CID 59977195
(Z)-7-[(3Z,5E)-7-hydroxydodeca-3,5-dienyl]sulfanylhept-5-enoic acid
CID 59977196
2-Propylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 72306430
2-Ethylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 72306447

Frequently Asked Questions

What is the IUPAC name of (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol?
The IUPAC name of (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol (CID 59977221) is (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol.
What is the SMILES notation for (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol?
The canonical SMILES for (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol is CCCC/C=C\CSCC/C=C\C=C\[C@@H](O)CCCCC.
What is the InChIKey of (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol?
The InChIKey is RPYDKPMDFWOULE-PBVHAWHTSA-N. The full InChI is InChI=1S/C19H34OS/c1-3-5-7-9-13-17-21-18-14-10-8-12-16-19(20)15-11-6-4-2/h8-10,12-13,16,19-20H,3-7,11,14-15,17-18H2,1-2H3/b10-8-,13-9-,16-12+/t19-/m0/s1.
What are the key properties of (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol?
(6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol has a molecular weight of 310.55 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol is sourced from PubChem (CID 59977221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).