16-methylheptadecyl 3-tetradecylsulfanylpropanoate

C35H70O2S — CID 86251577

IUPAC16-methylheptadecyl 3-tetradecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCSCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C35H70O2S/c1-4-5-6-7-8-9-10-16-19-22-25-28-32-38-33-30-35(36)37-31-27-24-21-18-15-13-11-12-14-17-20-23-26-29-34(2)3/h34H,4-33H2,1-3H3
InChIKeyOBJVECOGEFLYLZ-UHFFFAOYSA-N
MW555.01 g/mol
LogP12.47
Rot. Bonds32

About 16-methylheptadecyl 3-tetradecylsulfanylpropanoate

16-methylheptadecyl 3-tetradecylsulfanylpropanoate (PubChem CID 86251577) has the molecular formula C35H70O2S and a molecular weight of 555.01 g/mol. Its IUPAC name is 16-methylheptadecyl 3-tetradecylsulfanylpropanoate.

Molecular Properties

Compound Name16-methylheptadecyl 3-tetradecylsulfanylpropanoate
PubChem CID86251577
Molecular FormulaC35H70O2S
Molecular Weight555.01 g/mol
Exact Mass554.51
IUPAC Name16-methylheptadecyl 3-tetradecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCSCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C35H70O2S/c1-4-5-6-7-8-9-10-16-19-22-25-28-32-38-33-30-35(36)37-31-27-24-21-18-15-13-11-12-14-17-20-23-26-29-34(2)3/h34H,4-33H2,1-3H3
InChIKeyOBJVECOGEFLYLZ-UHFFFAOYSA-N
XLogP12.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 3-tetradecylsulfanylpropanoate?
The IUPAC name of 16-methylheptadecyl 3-tetradecylsulfanylpropanoate (CID 86251577) is 16-methylheptadecyl 3-tetradecylsulfanylpropanoate.
What is the SMILES notation for 16-methylheptadecyl 3-tetradecylsulfanylpropanoate?
The canonical SMILES for 16-methylheptadecyl 3-tetradecylsulfanylpropanoate is CCCCCCCCCCCCCCSCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl 3-tetradecylsulfanylpropanoate?
The InChIKey is OBJVECOGEFLYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O2S/c1-4-5-6-7-8-9-10-16-19-22-25-28-32-38-33-30-35(36)37-31-27-24-21-18-15-13-11-12-14-17-20-23-26-29-34(2)3/h34H,4-33H2,1-3H3.
What are the key properties of 16-methylheptadecyl 3-tetradecylsulfanylpropanoate?
16-methylheptadecyl 3-tetradecylsulfanylpropanoate has a molecular weight of 555.01 g/mol, XLogP of 12.47, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 3-tetradecylsulfanylpropanoate is sourced from PubChem (CID 86251577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).