3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid

C19H34O4 — CID 70926011

IUPAC3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid
SMILESCCCCOC(=O)C(CCCC)(C1CCCC1)C(CC)C(=O)O
InChIInChI=1S/C19H34O4/c1-4-7-13-19(15-11-9-10-12-15,16(6-3)17(20)21)18(22)23-14-8-5-2/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyMFDGIODPHCPZBO-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.81
Rot. Bonds11

About 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid

3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid (PubChem CID 70926011) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid
PubChem CID70926011
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid
SMILESCCCCOC(=O)C(CCCC)(C1CCCC1)C(CC)C(=O)O
InChIInChI=1S/C19H34O4/c1-4-7-13-19(15-11-9-10-12-15,16(6-3)17(20)21)18(22)23-14-8-5-2/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyMFDGIODPHCPZBO-UHFFFAOYSA-N
XLogP4.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic 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

3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid
CID 70926069
butyl 2-cyclopentyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297171
3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
CID 70926464
dipentyl 2-butyl-2-cyclopentylbutanedioate
CID 150556200
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
3-cyclopentyl-3-ethoxycarbonyl-2-propan-2-ylpentanoic acid
CID 70869370
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381
tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate
CID 141106294
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid?
The IUPAC name of 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid (CID 70926011) is 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid?
The canonical SMILES for 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid is CCCCOC(=O)C(CCCC)(C1CCCC1)C(CC)C(=O)O.
What is the InChIKey of 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid?
The InChIKey is MFDGIODPHCPZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-7-13-19(15-11-9-10-12-15,16(6-3)17(20)21)18(22)23-14-8-5-2/h15-16H,4-14H2,1-3H3,(H,20,21).
What are the key properties of 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid?
3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid has a molecular weight of 326.48 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid is sourced from PubChem (CID 70926011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).