1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate

C20H30O4 — CID 150615492

IUPAC1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)cc1
InChIInChI=1S/C20H30O4/c1-4-5-14-23-19(21)17-10-12-18(13-11-17)20(22)24-15-8-6-7-9-16(2)3/h10-13,16H,4-9,14-15H2,1-3H3
InChIKeyIUUIIUUBGKGVSX-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.02
Rot. Bonds11

About 1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate

1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate (PubChem CID 150615492) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
PubChem CID150615492
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)cc1
InChIInChI=1S/C20H30O4/c1-4-5-14-23-19(21)17-10-12-18(13-11-17)20(22)24-15-8-6-7-9-16(2)3/h10-13,16H,4-9,14-15H2,1-3H3
InChIKeyIUUIIUUBGKGVSX-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.02
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

1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
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-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
14-methylpentadecyl benzoate
CID 141181298
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
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-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate (CID 150615492) is 1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)cc1.
What is the InChIKey of 1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate?
The InChIKey is IUUIIUUBGKGVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-5-14-23-19(21)17-10-12-18(13-11-17)20(22)24-15-8-6-7-9-16(2)3/h10-13,16H,4-9,14-15H2,1-3H3.
What are the key properties of 1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate?
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.02, 11 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-(6-methylheptyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 150615492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).