butyl 3-methyldodecanoate

C17H34O2 — CID 88963101

IUPACbutyl 3-methyldodecanoate
SMILESCCCCCCCCCC(C)CC(=O)OCCCC
InChIInChI=1S/C17H34O2/c1-4-6-8-9-10-11-12-13-16(3)15-17(18)19-14-7-5-2/h16H,4-15H2,1-3H3
InChIKeyBAOHHNWREFMXAE-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.50
Rot. Bonds13

About butyl 3-methyldodecanoate

butyl 3-methyldodecanoate (PubChem CID 88963101) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is butyl 3-methyldodecanoate.

Molecular Properties

Compound Namebutyl 3-methyldodecanoate
PubChem CID88963101
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namebutyl 3-methyldodecanoate
SMILESCCCCCCCCCC(C)CC(=O)OCCCC
InChIInChI=1S/C17H34O2/c1-4-6-8-9-10-11-12-13-16(3)15-17(18)19-14-7-5-2/h16H,4-15H2,1-3H3
InChIKeyBAOHHNWREFMXAE-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diheptyl 3-methyldodecanedioate
CID 87115928
butyl 3-aminooctanoate
CID 87883876
methyl 3-methylnonadecanoate
CID 71374081
butyl 3-dodecylheptadecanoate
CID 23148765
nonyl 4-methyldodecanoate
CID 135391572
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
methyl 3,6-dimethyltetracosanoate
CID 568165
hexadecyl 12-methyltetradecanoate
CID 134812024
dioctyl 4-methyloctadecanedioate
CID 87117142
tricosyl 12-methyltetradecanoate
CID 134812031

Frequently Asked Questions

What is the IUPAC name of butyl 3-methyldodecanoate?
The IUPAC name of butyl 3-methyldodecanoate (CID 88963101) is butyl 3-methyldodecanoate.
What is the SMILES notation for butyl 3-methyldodecanoate?
The canonical SMILES for butyl 3-methyldodecanoate is CCCCCCCCCC(C)CC(=O)OCCCC.
What is the InChIKey of butyl 3-methyldodecanoate?
The InChIKey is BAOHHNWREFMXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-4-6-8-9-10-11-12-13-16(3)15-17(18)19-14-7-5-2/h16H,4-15H2,1-3H3.
What are the key properties of butyl 3-methyldodecanoate?
butyl 3-methyldodecanoate has a molecular weight of 270.46 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyldodecanoate is sourced from PubChem (CID 88963101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).