3-ethoxycarbonyl-4-methyloctadecanoic acid

C22H42O4 — CID 174727043

IUPAC3-ethoxycarbonyl-4-methyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC(C)C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C22H42O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(3)20(18-21(23)24)22(25)26-5-2/h19-20H,4-18H2,1-3H3,(H,23,24)
InChIKeyMAULJJVYDDMEEP-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.37
Rot. Bonds18

About 3-ethoxycarbonyl-4-methyloctadecanoic acid

3-ethoxycarbonyl-4-methyloctadecanoic acid (PubChem CID 174727043) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-methyloctadecanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-methyloctadecanoic acid
PubChem CID174727043
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name3-ethoxycarbonyl-4-methyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC(C)C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C22H42O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(3)20(18-21(23)24)22(25)26-5-2/h19-20H,4-18H2,1-3H3,(H,23,24)
InChIKeyMAULJJVYDDMEEP-UHFFFAOYSA-N
XLogP6.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.37
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

2-(15-methyltritriacontan-14-yl)butanedioic acid
CID 87918896
dipropyl 2-heptan-2-ylbutanedioate
CID 174544236
4-methyl-3-tridecyloctadecanoic acid
CID 57002695
decyl 2-hexan-2-yltetradecanoate
CID 87072670
2-icosan-2-ylhexanedioic acid
CID 87918872
(3S,4S)-3,4,8-trimethylhexadecanoic acid
CID 118342315
3-methyl-2-tetradecylhenicosanamide
CID 175222412
3-hydroxy-4-methylnonanoic acid
CID 118395332
ethyl 9,10-dimethylhexadecanoate
CID 71392798
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
3-aminononanoic acid
CID 2832746
3-methylnonadecanoic acid
CID 13392624

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-methyloctadecanoic acid?
The IUPAC name of 3-ethoxycarbonyl-4-methyloctadecanoic acid (CID 174727043) is 3-ethoxycarbonyl-4-methyloctadecanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4-methyloctadecanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-4-methyloctadecanoic acid is CCCCCCCCCCCCCCC(C)C(CC(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonyl-4-methyloctadecanoic acid?
The InChIKey is MAULJJVYDDMEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(3)20(18-21(23)24)22(25)26-5-2/h19-20H,4-18H2,1-3H3,(H,23,24).
What are the key properties of 3-ethoxycarbonyl-4-methyloctadecanoic acid?
3-ethoxycarbonyl-4-methyloctadecanoic acid has a molecular weight of 370.57 g/mol, XLogP of 6.37, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-methyloctadecanoic acid is sourced from PubChem (CID 174727043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).