methyl (Z)-2,2-dimethyloctadec-9-enoate

C21H40O2 — CID 86740491

IUPACmethyl (Z)-2,2-dimethyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C21H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23-4/h12-13H,5-11,14-19H2,1-4H3/b13-12-
InChIKeyBMVJEBBGJNSUAO-SEYXRHQNSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds15

About methyl (Z)-2,2-dimethyloctadec-9-enoate

methyl (Z)-2,2-dimethyloctadec-9-enoate (PubChem CID 86740491) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is methyl (Z)-2,2-dimethyloctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-2,2-dimethyloctadec-9-enoate
PubChem CID86740491
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namemethyl (Z)-2,2-dimethyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C21H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23-4/h12-13H,5-11,14-19H2,1-4H3/b13-12-
InChIKeyBMVJEBBGJNSUAO-SEYXRHQNSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.83
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 methyl (Z)-2,2-dimethyloctadec-9-enoate?
The IUPAC name of methyl (Z)-2,2-dimethyloctadec-9-enoate (CID 86740491) is methyl (Z)-2,2-dimethyloctadec-9-enoate.
What is the SMILES notation for methyl (Z)-2,2-dimethyloctadec-9-enoate?
The canonical SMILES for methyl (Z)-2,2-dimethyloctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl (Z)-2,2-dimethyloctadec-9-enoate?
The InChIKey is BMVJEBBGJNSUAO-SEYXRHQNSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23-4/h12-13H,5-11,14-19H2,1-4H3/b13-12-.
What are the key properties of methyl (Z)-2,2-dimethyloctadec-9-enoate?
methyl (Z)-2,2-dimethyloctadec-9-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.83, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2,2-dimethyloctadec-9-enoate is sourced from PubChem (CID 86740491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).