1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate

C24H38O4 — CID 91698526

IUPAC1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCC(C)C)cc1
InChIInChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-18-27-23(25)21-14-16-22(17-15-21)24(26)28-19-12-13-20(2)3/h14-17,20H,4-13,18-19H2,1-3H3
InChIKeyPNHZJBKSPDJZQK-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.58
Rot. Bonds15

About 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate

1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate (PubChem CID 91698526) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
PubChem CID91698526
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCC(C)C)cc1
InChIInChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-18-27-23(25)21-14-16-22(17-15-21)24(26)28-19-12-13-20(2)3/h14-17,20H,4-13,18-19H2,1-3H3
InChIKeyPNHZJBKSPDJZQK-UHFFFAOYSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate (CID 91698526) is 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate is CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCC(C)C)cc1.
What is the InChIKey of 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate?
The InChIKey is PNHZJBKSPDJZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-18-27-23(25)21-14-16-22(17-15-21)24(26)28-19-12-13-20(2)3/h14-17,20H,4-13,18-19H2,1-3H3.
What are the key properties of 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate?
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 6.58, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91698526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).