4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate

C20H38O2 — CID 142528981

IUPAC4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate
SMILESC=CCC(C)(C)CC(CCCCCCCC)OC(=O)C(C)C
InChIInChI=1S/C20H38O2/c1-7-9-10-11-12-13-14-18(22-19(21)17(3)4)16-20(5,6)15-8-2/h8,17-18H,2,7,9-16H2,1,3-6H3
InChIKeyTVDLUMHGFDFUIW-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.30
Rot. Bonds13

About 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate

4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate (PubChem CID 142528981) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate.

Molecular Properties

Compound Name4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate
PubChem CID142528981
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate
SMILESC=CCC(C)(C)CC(CCCCCCCC)OC(=O)C(C)C
InChIInChI=1S/C20H38O2/c1-7-9-10-11-12-13-14-18(22-19(21)17(3)4)16-20(5,6)15-8-2/h8,17-18H,2,7,9-16H2,1,3-6H3
InChIKeyTVDLUMHGFDFUIW-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.30
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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Related Compounds

Rescalure
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3-Methyl-6-(prop-1-EN-2-YL)dec-9-EN-1-YL acetate
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10-Methyl-E-11-tridecen-1-ol propionate
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7-Vinyldecyl acetate
CID 11096314
4-Pentenoic acid, 2-methyl-, tridecyl ester
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E-10,13,13-Trimethyl-11-tetradecen-1-ol acetate
CID 5365074
6-Ethenyldecyl 2,2-dimethylpropanoate
CID 15851144
6,6-Ditetradecyl-6,7-dihydrooxepin-2(3h)-one
CID 129864195
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10-Vinyltetradecyl acetate
CID 18790892

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate?
The IUPAC name of 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate (CID 142528981) is 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate.
What is the SMILES notation for 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate?
The canonical SMILES for 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate is C=CCC(C)(C)CC(CCCCCCCC)OC(=O)C(C)C.
What is the InChIKey of 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate?
The InChIKey is TVDLUMHGFDFUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-7-9-10-11-12-13-14-18(22-19(21)17(3)4)16-20(5,6)15-8-2/h8,17-18H,2,7,9-16H2,1,3-6H3.
What are the key properties of 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate?
4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate has a molecular weight of 310.52 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyltetradec-1-en-6-yl 2-methylpropanoate is sourced from PubChem (CID 142528981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).