(Z)-7-butylsulfanylhexadec-7-en-9-yne

C20H36S — CID 102456334

IUPAC(Z)-7-butylsulfanylhexadec-7-en-9-yne
SMILESCCCCCCC#C/C=C(/CCCCCC)SCCCC
InChIInChI=1S/C20H36S/c1-4-7-10-12-13-14-16-18-20(21-19-9-6-3)17-15-11-8-5-2/h18H,4-13,15,17,19H2,1-3H3/b20-18-
InChIKeyLGKDXILNLLAMAM-ZZEZOPTASA-N
MW308.57 g/mol
LogP7.35
Rot. Bonds13

About (Z)-7-butylsulfanylhexadec-7-en-9-yne

(Z)-7-butylsulfanylhexadec-7-en-9-yne (PubChem CID 102456334) has the molecular formula C20H36S and a molecular weight of 308.57 g/mol. Its IUPAC name is (Z)-7-butylsulfanylhexadec-7-en-9-yne.

Molecular Properties

Compound Name(Z)-7-butylsulfanylhexadec-7-en-9-yne
PubChem CID102456334
Molecular FormulaC20H36S
Molecular Weight308.57 g/mol
Exact Mass308.25
IUPAC Name(Z)-7-butylsulfanylhexadec-7-en-9-yne
SMILESCCCCCCC#C/C=C(/CCCCCC)SCCCC
InChIInChI=1S/C20H36S/c1-4-7-10-12-13-14-16-18-20(21-19-9-6-3)17-15-11-8-5-2/h18H,4-13,15,17,19H2,1-3H3/b20-18-
InChIKeyLGKDXILNLLAMAM-ZZEZOPTASA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.57
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-butylsulfanyldodec-5-en-7-yne
CID 102456333
(E)-14-fluoro-6-methylhexadec-6-en-8-yne
CID 178162842
(Z)-1-butylselanyl-2-butylsulfanyldodec-1-ene
CID 11315334
(Z)-1,2-bis(propylsulfanyl)oct-1-ene
CID 102019133
(Z)-1-butylsulfanyldec-1-en-3-yne
CID 102456339
S-butyl nonanethioate
CID 10421399
henicos-8-yne
CID 22224321
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
octyl nonanedithioate
CID 3826272
(Z)-3-methyldec-3-en-5-yne
CID 134977329
(Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one
CID 101230328
(Z)-1-chlorodec-1-en-3-yne
CID 124646971

Frequently Asked Questions

What is the IUPAC name of (Z)-7-butylsulfanylhexadec-7-en-9-yne?
The IUPAC name of (Z)-7-butylsulfanylhexadec-7-en-9-yne (CID 102456334) is (Z)-7-butylsulfanylhexadec-7-en-9-yne.
What is the SMILES notation for (Z)-7-butylsulfanylhexadec-7-en-9-yne?
The canonical SMILES for (Z)-7-butylsulfanylhexadec-7-en-9-yne is CCCCCCC#C/C=C(/CCCCCC)SCCCC.
What is the InChIKey of (Z)-7-butylsulfanylhexadec-7-en-9-yne?
The InChIKey is LGKDXILNLLAMAM-ZZEZOPTASA-N. The full InChI is InChI=1S/C20H36S/c1-4-7-10-12-13-14-16-18-20(21-19-9-6-3)17-15-11-8-5-2/h18H,4-13,15,17,19H2,1-3H3/b20-18-.
What are the key properties of (Z)-7-butylsulfanylhexadec-7-en-9-yne?
(Z)-7-butylsulfanylhexadec-7-en-9-yne has a molecular weight of 308.57 g/mol, XLogP of 7.35, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-butylsulfanylhexadec-7-en-9-yne is sourced from PubChem (CID 102456334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).