14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate

C21H40O2 — CID 142528980

IUPAC14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate
SMILESC=CCCCC(CCCCCCCC(C)(C)C)OC(=O)C(C)C
InChIInChI=1S/C21H40O2/c1-7-8-12-15-19(23-20(22)18(2)3)16-13-10-9-11-14-17-21(4,5)6/h7,18-19H,1,8-17H2,2-6H3
InChIKeyPUGWDHWLXFOIJM-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.69
Rot. Bonds13

About 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate

14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate (PubChem CID 142528980) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate.

Molecular Properties

Compound Name14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate
PubChem CID142528980
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate
SMILESC=CCCCC(CCCCCCCC(C)(C)C)OC(=O)C(C)C
InChIInChI=1S/C21H40O2/c1-7-8-12-15-19(23-20(22)18(2)3)16-13-10-9-11-14-17-21(4,5)6/h7,18-19H,1,8-17H2,2-6H3
InChIKeyPUGWDHWLXFOIJM-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.69
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 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate?
The IUPAC name of 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate (CID 142528980) is 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate.
What is the SMILES notation for 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate?
The canonical SMILES for 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate is C=CCCCC(CCCCCCCC(C)(C)C)OC(=O)C(C)C.
What is the InChIKey of 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate?
The InChIKey is PUGWDHWLXFOIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-7-8-12-15-19(23-20(22)18(2)3)16-13-10-9-11-14-17-21(4,5)6/h7,18-19H,1,8-17H2,2-6H3.
What are the key properties of 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate?
14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate has a molecular weight of 324.55 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate is sourced from PubChem (CID 142528980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).