16-methylheptadecyl (Z)-docos-13-enoate

C40H78O2 — CID 20833829

IUPAC16-methylheptadecyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-34-37-40(41)42-38-35-32-29-26-23-20-17-18-21-24-27-30-33-36-39(2)3/h11-12,39H,4-10,13-38H2,1-3H3/b12-11-
InChIKeyBDYMKXOJTJMBDU-QXMHVHEDSA-N
MW591.06 g/mol
LogP14.24
Rot. Bonds35

About 16-methylheptadecyl (Z)-docos-13-enoate

16-methylheptadecyl (Z)-docos-13-enoate (PubChem CID 20833829) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is 16-methylheptadecyl (Z)-docos-13-enoate.

Molecular Properties

Compound Name16-methylheptadecyl (Z)-docos-13-enoate
PubChem CID20833829
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Name16-methylheptadecyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-34-37-40(41)42-38-35-32-29-26-23-20-17-18-21-24-27-30-33-36-39(2)3/h11-12,39H,4-10,13-38H2,1-3H3/b12-11-
InChIKeyBDYMKXOJTJMBDU-QXMHVHEDSA-N
XLogP14.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl (Z)-docos-13-enoate?
The IUPAC name of 16-methylheptadecyl (Z)-docos-13-enoate (CID 20833829) is 16-methylheptadecyl (Z)-docos-13-enoate.
What is the SMILES notation for 16-methylheptadecyl (Z)-docos-13-enoate?
The canonical SMILES for 16-methylheptadecyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl (Z)-docos-13-enoate?
The InChIKey is BDYMKXOJTJMBDU-QXMHVHEDSA-N. The full InChI is InChI=1S/C40H78O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-34-37-40(41)42-38-35-32-29-26-23-20-17-18-21-24-27-30-33-36-39(2)3/h11-12,39H,4-10,13-38H2,1-3H3/b12-11-.
What are the key properties of 16-methylheptadecyl (Z)-docos-13-enoate?
16-methylheptadecyl (Z)-docos-13-enoate has a molecular weight of 591.06 g/mol, XLogP of 14.24, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl (Z)-docos-13-enoate is sourced from PubChem (CID 20833829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).