2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid

C15H26O4 — CID 103974066

IUPAC2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
SMILESCCCC(CC1CCCCC1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-3-10-15(13(16)17,14(18)19-4-2)11-12-8-6-5-7-9-12/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeySIRICSQELYBLPS-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.39
Rot. Bonds7

About 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid

2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid (PubChem CID 103974066) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
PubChem CID103974066
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
SMILESCCCC(CC1CCCCC1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-3-10-15(13(16)17,14(18)19-4-2)11-12-8-6-5-7-9-12/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeySIRICSQELYBLPS-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclobutylmethyl)-2-propylpropanedioic acid
CID 174560392
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 57119073
2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid
CID 103974212
diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
CID 54209145
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
ethyl 2-(aminomethyl)-2-(cyclohexylmethyl)butanoate
CID 106487604
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid
CID 103974539
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
CID 113360424

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid (CID 103974066) is 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid is CCCC(CC1CCCCC1)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid?
The InChIKey is SIRICSQELYBLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-10-15(13(16)17,14(18)19-4-2)11-12-8-6-5-7-9-12/h12H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid?
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid is sourced from PubChem (CID 103974066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).