2-methylpropyl (Z)-octadec-9-enoate

C22H42O2 — CID 6436361

IUPAC2-methylpropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-
InChIKeyGXJLQJFVFMCVHG-QXMHVHEDSA-N
MW338.58 g/mol
LogP7.22
Rot. Bonds17

About 2-methylpropyl (Z)-octadec-9-enoate

2-methylpropyl (Z)-octadec-9-enoate (PubChem CID 6436361) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-methylpropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-methylpropyl (Z)-octadec-9-enoate
PubChem CID6436361
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2-methylpropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-
InChIKeyGXJLQJFVFMCVHG-QXMHVHEDSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.22
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 2-methylpropyl (Z)-octadec-9-enoate?
The IUPAC name of 2-methylpropyl (Z)-octadec-9-enoate (CID 6436361) is 2-methylpropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-methylpropyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-methylpropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (Z)-octadec-9-enoate?
The InChIKey is GXJLQJFVFMCVHG-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-.
What are the key properties of 2-methylpropyl (Z)-octadec-9-enoate?
2-methylpropyl (Z)-octadec-9-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.22, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).