1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid

C15H28O4 — CID 107264454

IUPAC1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid
SMILESCCCCOCC(O)CC1(C(=O)O)CCC(CC)C1
InChIInChI=1S/C15H28O4/c1-3-5-8-19-11-13(16)10-15(14(17)18)7-6-12(4-2)9-15/h12-13,16H,3-11H2,1-2H3,(H,17,18)
InChIKeyHBBXYMRJYOQMBC-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.84
Rot. Bonds9

About 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid

1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid (PubChem CID 107264454) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid
PubChem CID107264454
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid
SMILESCCCCOCC(O)CC1(C(=O)O)CCC(CC)C1
InChIInChI=1S/C15H28O4/c1-3-5-8-19-11-13(16)10-15(14(17)18)7-6-12(4-2)9-15/h12-13,16H,3-11H2,1-2H3,(H,17,18)
InChIKeyHBBXYMRJYOQMBC-UHFFFAOYSA-N
XLogP2.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentyl-2-hydroxypropyl)-3-ethylcyclohexane-1-carboxylic acid
CID 103161258
3-ethyl-1-(2-methoxyethyl)cyclopentane-1-carboxylic acid
CID 65409459
3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 106459363
3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
CID 65408887
1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107263583
1-butoxy-3-[[1-(hydroxymethyl)cyclobutyl]amino]propan-2-ol
CID 107263123
4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107263614
1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol
CID 107262769
4-ethyl-1-[2-(3-methoxypropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 103184874
4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402944
4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
CID 103984143
1-butoxy-3-[(4-ethylcyclohexyl)amino]propan-2-ol
CID 107262664

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid (CID 107264454) is 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid is CCCCOCC(O)CC1(C(=O)O)CCC(CC)C1.
What is the InChIKey of 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid?
The InChIKey is HBBXYMRJYOQMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-3-5-8-19-11-13(16)10-15(14(17)18)7-6-12(4-2)9-15/h12-13,16H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid?
1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid has a molecular weight of 272.38 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 107264454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).