3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid

C22H40O4 — CID 56993934

IUPAC3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid
SMILESCCCCCCCCCCCC(OC(=O)CCCC1CC1)C(C)C(=O)O
InChIInChI=1S/C22H40O4/c1-3-4-5-6-7-8-9-10-11-14-20(18(2)22(24)25)26-21(23)15-12-13-19-16-17-19/h18-20H,3-17H2,1-2H3,(H,24,25)
InChIKeyVUHPCAQXPQQNGX-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.12
Rot. Bonds17

About 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid

3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid (PubChem CID 56993934) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid.

Molecular Properties

Compound Name3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid
PubChem CID56993934
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid
SMILESCCCCCCCCCCCC(OC(=O)CCCC1CC1)C(C)C(=O)O
InChIInChI=1S/C22H40O4/c1-3-4-5-6-7-8-9-10-11-14-20(18(2)22(24)25)26-21(23)15-12-13-19-16-17-19/h18-20H,3-17H2,1-2H3,(H,24,25)
InChIKeyVUHPCAQXPQQNGX-UHFFFAOYSA-N
XLogP6.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,10-di(cyclooctyl)decyl decanoate
CID 57250235
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 175332493
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid?
The IUPAC name of 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid (CID 56993934) is 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid.
What is the SMILES notation for 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid?
The canonical SMILES for 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid is CCCCCCCCCCCC(OC(=O)CCCC1CC1)C(C)C(=O)O.
What is the InChIKey of 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid?
The InChIKey is VUHPCAQXPQQNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-4-5-6-7-8-9-10-11-14-20(18(2)22(24)25)26-21(23)15-12-13-19-16-17-19/h18-20H,3-17H2,1-2H3,(H,24,25).
What are the key properties of 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid?
3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.12, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid is sourced from PubChem (CID 56993934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).