[1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate

C16H22O3 — CID 140988355

IUPAC[1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OC(C=O)(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H22O3/c1-2-7-15(18)19-16(12-17,13-8-3-4-9-13)14-10-5-6-11-14/h8,10,12H,2-7,9,11H2,1H3
InChIKeyRXIUHEBUFWIPMY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.49
Rot. Bonds6

About [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate

[1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate (PubChem CID 140988355) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate
PubChem CID140988355
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OC(C=O)(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H22O3/c1-2-7-15(18)19-16(12-17,13-8-3-4-9-13)14-10-5-6-11-14/h8,10,12H,2-7,9,11H2,1H3
InChIKeyRXIUHEBUFWIPMY-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate 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

(1S,2E,6S,8S,11Z)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde
CID 10903636
(4E,8E,11E,13R,15R)-4,8,12,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8,11-triene-15-carbaldehyde
CID 24204792
2-Butyl-1-ethoxycycloprop-2-ene-1-carbaldehyde
CID 18348268
[1,1-Di(cyclopenten-1-yl)-2-oxoethyl] prop-2-enoate
CID 21269453
1-Oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
CID 54229422
2-Oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
CID 54296843
[1,2-Di(cyclopenten-1-yl)-1-oxopropan-2-yl] prop-2-enoate
CID 67938353
[1,1-Di(cyclopenten-1-yl)-2-oxopropyl] prop-2-enoate
CID 67938467
[1,1-Di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate
CID 88522629
[1,1-Di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate
CID 88522712
(1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde
CID 91505862
[2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
CID 123623239

Frequently Asked Questions

What is the IUPAC name of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate?
The IUPAC name of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate (CID 140988355) is [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate.
What is the SMILES notation for [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate?
The canonical SMILES for [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate is CCCC(=O)OC(C=O)(C1=CCCC1)C1=CCCC1.
What is the InChIKey of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate?
The InChIKey is RXIUHEBUFWIPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-7-15(18)19-16(12-17,13-8-3-4-9-13)14-10-5-6-11-14/h8,10,12H,2-7,9,11H2,1H3.
What are the key properties of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate?
[1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate has a molecular weight of 262.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-di(cyclopenten-1-yl)-2-oxoethyl] butanoate is sourced from PubChem (CID 140988355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).