2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate

C19H20O4 — CID 6423658

IUPAC2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
SMILESCCCC(C)OC(=O)c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C19H20O4/c1-3-9-14(2)22-18(20)16-12-7-8-13-17(16)19(21)23-15-10-5-4-6-11-15/h4-8,10-14H,3,9H2,1-2H3
InChIKeyGFEMQCWHOLFFRO-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.25
Rot. Bonds6

About 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate

2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate (PubChem CID 6423658) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
PubChem CID6423658
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
SMILESCCCC(C)OC(=O)c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C19H20O4/c1-3-9-14(2)22-18(20)16-12-7-8-13-17(16)19(21)23-15-10-5-4-6-11-15/h4-8,10-14H,3,9H2,1-2H3
InChIKeyGFEMQCWHOLFFRO-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate 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-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423782
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
[(2S)-pentan-2-yl] benzoate
CID 101019298
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
phenyl 2-acetylbenzoate
CID 102060857
phenyl 2-butanoyloxybenzoate
CID 174960462
phenyl 4-pentan-2-ylbenzoate
CID 57043329
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
phenyl 2-butylbenzoate
CID 22439993

Frequently Asked Questions

What is the IUPAC name of 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate (CID 6423658) is 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate is CCCC(C)OC(=O)c1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate?
The InChIKey is GFEMQCWHOLFFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-3-9-14(2)22-18(20)16-12-7-8-13-17(16)19(21)23-15-10-5-4-6-11-15/h4-8,10-14H,3,9H2,1-2H3.
What are the key properties of 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate?
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate has a molecular weight of 312.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).