5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol

C23H44S — CID 167082947

IUPAC5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol
SMILESC=C(C)CCC(CC)C(S)CCCCC(C)CC(C=CC)CCC
InChIInChI=1S/C23H44S/c1-7-12-21(13-8-2)18-20(6)14-10-11-15-23(24)22(9-3)17-16-19(4)5/h7,12,20-24H,4,8-11,13-18H2,1-3,5-6H3
InChIKeyQIRYQRPYXFQBRK-UHFFFAOYSA-N
MW352.67 g/mol
LogP8.25
Rot. Bonds15

About 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol

5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol (PubChem CID 167082947) has the molecular formula C23H44S and a molecular weight of 352.67 g/mol. Its IUPAC name is 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol.

Molecular Properties

Compound Name5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol
PubChem CID167082947
Molecular FormulaC23H44S
Molecular Weight352.67 g/mol
Exact Mass352.32
IUPAC Name5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol
SMILESC=C(C)CCC(CC)C(S)CCCCC(C)CC(C=CC)CCC
InChIInChI=1S/C23H44S/c1-7-12-21(13-8-2)18-20(6)14-10-11-15-23(24)22(9-3)17-16-19(4)5/h7,12,20-24H,4,8-11,13-18H2,1-3,5-6H3
InChIKeyQIRYQRPYXFQBRK-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.67
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

13-ethyl-2,11,14-trimethylheptadec-1-ene
CID 123611134
2,7-dimethylnon-1-ene
CID 123682074
2,4,6,8-tetramethyl-5-prop-1-enyltridec-1-ene
CID 123355574
(E)-3,8-dimethyl-11-(4-methylpent-4-enyl)nonadec-9-ene
CID 143234953
4-ethylhept-2-ene
CID 54449444
(3S,5S)-5,9-dimethyldec-9-en-3-ol
CID 92860070
2,11-dimethylnonadec-1-ene
CID 123484198
6-ethyl-2-methyldec-1-en-5-amine
CID 105039210
2-methyl-5-prop-1-enylnona-1,8-diene
CID 91203633
3,5-dimethyl-10-methylidenepentadecane
CID 123460821
3,9,11-trimethyltetradecane
CID 158626683
4,6-dimethyldec-2-ene
CID 123345769

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol?
The IUPAC name of 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol (CID 167082947) is 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol.
What is the SMILES notation for 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol?
The canonical SMILES for 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol is C=C(C)CCC(CC)C(S)CCCCC(C)CC(C=CC)CCC.
What is the InChIKey of 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol?
The InChIKey is QIRYQRPYXFQBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44S/c1-7-12-21(13-8-2)18-20(6)14-10-11-15-23(24)22(9-3)17-16-19(4)5/h7,12,20-24H,4,8-11,13-18H2,1-3,5-6H3.
What are the key properties of 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol?
5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol has a molecular weight of 352.67 g/mol, XLogP of 8.25, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,11-dimethyl-13-propylhexadeca-1,14-diene-6-thiol is sourced from PubChem (CID 167082947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).