1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate

C24H38O4 — CID 175364356

IUPAC1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
SMILESCCCCCC(CCCCC)(C(=O)OCCC(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C24H38O4/c1-5-7-12-17-24(18-13-8-6-2,22(25)27-19-16-20(3)4)23(26)28-21-14-10-9-11-15-21/h9-11,14-15,20H,5-8,12-13,16-19H2,1-4H3
InChIKeyAJILCEXNTHDVTH-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.33
Rot. Bonds14

About 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate

1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate (PubChem CID 175364356) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate.

Molecular Properties

Compound Name1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
PubChem CID175364356
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
SMILESCCCCCC(CCCCC)(C(=O)OCCC(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C24H38O4/c1-5-7-12-17-24(18-13-8-6-2,22(25)27-19-16-20(3)4)23(26)28-21-14-10-9-11-15-21/h9-11,14-15,20H,5-8,12-13,16-19H2,1-4H3
InChIKeyAJILCEXNTHDVTH-UHFFFAOYSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate 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-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
CID 141391876
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
CID 174386142
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate?
The IUPAC name of 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate (CID 175364356) is 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate.
What is the SMILES notation for 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate?
The canonical SMILES for 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate is CCCCCC(CCCCC)(C(=O)OCCC(C)C)C(=O)Oc1ccccc1.
What is the InChIKey of 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate?
The InChIKey is AJILCEXNTHDVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-7-12-17-24(18-13-8-6-2,22(25)27-19-16-20(3)4)23(26)28-21-14-10-9-11-15-21/h9-11,14-15,20H,5-8,12-13,16-19H2,1-4H3.
What are the key properties of 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate?
1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate has a molecular weight of 390.56 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate is sourced from PubChem (CID 175364356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).