16-methylheptadecyl 2-oxotetradecanoate

C32H62O3 — CID 18004143

IUPAC16-methylheptadecyl 2-oxotetradecanoate
SMILESCCCCCCCCCCCCC(=O)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O3/c1-4-5-6-7-8-9-16-19-22-25-28-31(33)32(34)35-29-26-23-20-17-14-12-10-11-13-15-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3
InChIKeyHYWWMPWKJBGWRZ-UHFFFAOYSA-N
MW494.85 g/mol
LogP10.53
Rot. Bonds28

About 16-methylheptadecyl 2-oxotetradecanoate

16-methylheptadecyl 2-oxotetradecanoate (PubChem CID 18004143) has the molecular formula C32H62O3 and a molecular weight of 494.85 g/mol. Its IUPAC name is 16-methylheptadecyl 2-oxotetradecanoate.

Molecular Properties

Compound Name16-methylheptadecyl 2-oxotetradecanoate
PubChem CID18004143
Molecular FormulaC32H62O3
Molecular Weight494.85 g/mol
Exact Mass494.47
IUPAC Name16-methylheptadecyl 2-oxotetradecanoate
SMILESCCCCCCCCCCCCC(=O)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O3/c1-4-5-6-7-8-9-16-19-22-25-28-31(33)32(34)35-29-26-23-20-17-14-12-10-11-13-15-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3
InChIKeyHYWWMPWKJBGWRZ-UHFFFAOYSA-N
XLogP10.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 2-oxotetradecanoate?
The IUPAC name of 16-methylheptadecyl 2-oxotetradecanoate (CID 18004143) is 16-methylheptadecyl 2-oxotetradecanoate.
What is the SMILES notation for 16-methylheptadecyl 2-oxotetradecanoate?
The canonical SMILES for 16-methylheptadecyl 2-oxotetradecanoate is CCCCCCCCCCCCC(=O)C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl 2-oxotetradecanoate?
The InChIKey is HYWWMPWKJBGWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O3/c1-4-5-6-7-8-9-16-19-22-25-28-31(33)32(34)35-29-26-23-20-17-14-12-10-11-13-15-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3.
What are the key properties of 16-methylheptadecyl 2-oxotetradecanoate?
16-methylheptadecyl 2-oxotetradecanoate has a molecular weight of 494.85 g/mol, XLogP of 10.53, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 2-oxotetradecanoate is sourced from PubChem (CID 18004143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).