3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid

C20H40O2 — CID 151889594

IUPAC3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
SMILESCCCCCCCC(CC)C(C)(CCCCC(C)C)C(=O)O
InChIInChI=1S/C20H40O2/c1-6-8-9-10-11-15-18(7-2)20(5,19(21)22)16-13-12-14-17(3)4/h17-18H,6-16H2,1-5H3,(H,21,22)
InChIKeySQLMDSMUBPRXAV-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.68
Rot. Bonds14

About 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid

3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid (PubChem CID 151889594) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid.

Molecular Properties

Compound Name3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
PubChem CID151889594
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
SMILESCCCCCCCC(CC)C(C)(CCCCC(C)C)C(=O)O
InChIInChI=1S/C20H40O2/c1-6-8-9-10-11-15-18(7-2)20(5,19(21)22)16-13-12-14-17(3)4/h17-18H,6-16H2,1-5H3,(H,21,22)
InChIKeySQLMDSMUBPRXAV-UHFFFAOYSA-N
XLogP6.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91372377
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2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
3-ethyl-2-ethylsilyl-2-heptyldecanoic acid
CID 151585922
2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid
CID 175091630
2-methylnonadecane;propan-2-one
CID 141405407
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
2,2-diethyl-8-methylnonanoic acid
CID 162011616
2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid
CID 141433340
2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
CID 88540706

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid?
The IUPAC name of 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid (CID 151889594) is 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid.
What is the SMILES notation for 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid?
The canonical SMILES for 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid is CCCCCCCC(CC)C(C)(CCCCC(C)C)C(=O)O.
What is the InChIKey of 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid?
The InChIKey is SQLMDSMUBPRXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-6-8-9-10-11-15-18(7-2)20(5,19(21)22)16-13-12-14-17(3)4/h17-18H,6-16H2,1-5H3,(H,21,22).
What are the key properties of 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid?
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid has a molecular weight of 312.54 g/mol, XLogP of 6.68, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid is sourced from PubChem (CID 151889594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).