4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate

C26H42O4 — CID 91724658

IUPAC4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C26H42O4/c1-3-5-7-9-10-11-12-13-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-8-6-4-2/h17-20H,3-16,21-22H2,1-2H3
InChIKeyKLCGNNRLOJHLCZ-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.50
Rot. Bonds18

About 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate

4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate (PubChem CID 91724658) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
PubChem CID91724658
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C26H42O4/c1-3-5-7-9-10-11-12-13-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-8-6-4-2/h17-20H,3-16,21-22H2,1-2H3
InChIKeyKLCGNNRLOJHLCZ-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.50
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

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
hexadecyl 4-iodobenzoate
CID 68623259
butane;docosyl 4-hydroxybenzoate
CID 175271638
octadecyl 4-bromobenzoate
CID 543643
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
hexyl benzoate
CID 23235
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
icosyl 4-methoxybenzoate
CID 71438594

Frequently Asked Questions

What is the IUPAC name of 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate (CID 91724658) is 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate is CCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)cc1.
What is the InChIKey of 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate?
The InChIKey is KLCGNNRLOJHLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-5-7-9-10-11-12-13-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-8-6-4-2/h17-20H,3-16,21-22H2,1-2H3.
What are the key properties of 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate?
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.50, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91724658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).