1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate

C18H26O4 — CID 91737049

IUPAC1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C18H26O4/c1-4-5-6-7-12-21-17(19)15-8-10-16(11-9-15)18(20)22-13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyFITVDPZURIXBQW-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.24
Rot. Bonds9

About 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate

1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate (PubChem CID 91737049) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
PubChem CID91737049
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C18H26O4/c1-4-5-6-7-12-21-17(19)15-8-10-16(11-9-15)18(20)22-13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyFITVDPZURIXBQW-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.24
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-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
butyl 4-(2-methylpropoxy)benzoate
CID 82186422
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate (CID 91737049) is 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate?
The InChIKey is FITVDPZURIXBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-5-6-7-12-21-17(19)15-8-10-16(11-9-15)18(20)22-13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate?
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91737049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).