(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol

C20H40S — CID 15661841

IUPAC(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
SMILESC/C(=C\CS)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C20H40S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
InChIKeyWGQGCMYAJSUBQW-PYDDKJGSSA-N
MW312.61 g/mol
LogP7.30
Rot. Bonds13

About (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol

(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol (PubChem CID 15661841) has the molecular formula C20H40S and a molecular weight of 312.61 g/mol. Its IUPAC name is (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol.

Molecular Properties

Compound Name(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
PubChem CID15661841
Molecular FormulaC20H40S
Molecular Weight312.61 g/mol
Exact Mass312.29
IUPAC Name(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
SMILESC/C(=C\CS)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C20H40S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
InChIKeyWGQGCMYAJSUBQW-PYDDKJGSSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.61
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol?
The IUPAC name of (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol (CID 15661841) is (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol.
What is the SMILES notation for (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol?
The canonical SMILES for (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol is C/C(=C\CS)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol?
The InChIKey is WGQGCMYAJSUBQW-PYDDKJGSSA-N. The full InChI is InChI=1S/C20H40S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1.
What are the key properties of (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol?
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol has a molecular weight of 312.61 g/mol, XLogP of 7.30, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol is sourced from PubChem (CID 15661841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).