1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate

C15H26O4 — CID 91702667

IUPAC1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OC(C)C1CCCC1
InChIInChI=1S/C15H26O4/c1-3-4-11-18-14(16)9-10-15(17)19-12(2)13-7-5-6-8-13/h12-13H,3-11H2,1-2H3
InChIKeyANUCYDOKMMYCLN-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.23
Rot. Bonds8

About 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate

1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate (PubChem CID 91702667) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
PubChem CID91702667
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OC(C)C1CCCC1
InChIInChI=1S/C15H26O4/c1-3-4-11-18-14(16)9-10-15(17)19-12(2)13-7-5-6-8-13/h12-13H,3-11H2,1-2H3
InChIKeyANUCYDOKMMYCLN-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate 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

1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
CID 174872844
butyl 4-cyclopentylbutanoate
CID 175866077
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl 3-(cyclopropylamino)propanoate
CID 60649312
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate?
The IUPAC name of 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate (CID 91702667) is 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate?
The canonical SMILES for 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate is CCCCOC(=O)CCC(=O)OC(C)C1CCCC1.
What is the InChIKey of 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate?
The InChIKey is ANUCYDOKMMYCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-4-11-18-14(16)9-10-15(17)19-12(2)13-7-5-6-8-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate?
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate is sourced from PubChem (CID 91702667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).