16-methylheptadecyl (Z)-octadec-9-enoate

C36H70O2 — CID 6436687

IUPAC16-methylheptadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H70O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h11-12,35H,4-10,13-34H2,1-3H3/b12-11-
InChIKeyBBBHAOOLZKQYKX-QXMHVHEDSA-N
MW534.95 g/mol
LogP12.68
Rot. Bonds31

About 16-methylheptadecyl (Z)-octadec-9-enoate

16-methylheptadecyl (Z)-octadec-9-enoate (PubChem CID 6436687) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is 16-methylheptadecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name16-methylheptadecyl (Z)-octadec-9-enoate
PubChem CID6436687
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name16-methylheptadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H70O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h11-12,35H,4-10,13-34H2,1-3H3/b12-11-
InChIKeyBBBHAOOLZKQYKX-QXMHVHEDSA-N
XLogP12.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.68
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)-octadec-9-enoate?
The IUPAC name of 16-methylheptadecyl (Z)-octadec-9-enoate (CID 6436687) is 16-methylheptadecyl (Z)-octadec-9-enoate.
What is the SMILES notation for 16-methylheptadecyl (Z)-octadec-9-enoate?
The canonical SMILES for 16-methylheptadecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl (Z)-octadec-9-enoate?
The InChIKey is BBBHAOOLZKQYKX-QXMHVHEDSA-N. The full InChI is InChI=1S/C36H70O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h11-12,35H,4-10,13-34H2,1-3H3/b12-11-.
What are the key properties of 16-methylheptadecyl (Z)-octadec-9-enoate?
16-methylheptadecyl (Z)-octadec-9-enoate has a molecular weight of 534.95 g/mol, XLogP of 12.68, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).