1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate

C23H32O4 — CID 6423634

IUPAC1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate
SMILESCCCC#CCC(CC)OC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C23H32O4/c1-5-7-8-9-14-19(6-2)27-23(25)21-16-11-10-15-20(21)22(24)26-17-12-13-18(3)4/h10-11,15-16,18-19H,5-7,12-14,17H2,1-4H3
InChIKeyQOUYPVNDPJOMGF-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.41
Rot. Bonds10

About 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate

1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate (PubChem CID 6423634) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate
PubChem CID6423634
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate
SMILESCCCC#CCC(CC)OC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C23H32O4/c1-5-7-8-9-14-19(6-2)27-23(25)21-16-11-10-15-20(21)22(24)26-17-12-13-18(3)4/h10-11,15-16,18-19H,5-7,12-14,17H2,1-4H3
InChIKeyQOUYPVNDPJOMGF-UHFFFAOYSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl 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-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
CID 6423648
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
4-methylpentyl 2-methylbenzoate
CID 576918
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate (CID 6423634) is 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate is CCCC#CCC(CC)OC(=O)c1ccccc1C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate?
The InChIKey is QOUYPVNDPJOMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-5-7-8-9-14-19(6-2)27-23(25)21-16-11-10-15-20(21)22(24)26-17-12-13-18(3)4/h10-11,15-16,18-19H,5-7,12-14,17H2,1-4H3.
What are the key properties of 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate?
1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate has a molecular weight of 372.51 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).