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

C25H38O4 — CID 91700807

IUPAC4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-12-19-28-24(26)22-15-17-23(18-16-22)25(27)29-20-21-13-10-9-11-14-21/h15-18,21H,2-14,19-20H2,1H3
InChIKeyIZRMIPIDEFSERF-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.72
Rot. Bonds13

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

4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate (PubChem CID 91700807) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
PubChem CID91700807
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-12-19-28-24(26)22-15-17-23(18-16-22)25(27)29-20-21-13-10-9-11-14-21/h15-18,21H,2-14,19-20H2,1H3
InChIKeyIZRMIPIDEFSERF-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.72
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

3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91724426
cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate
CID 159861227
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101343479
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate (CID 91700807) is 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate is CCCCCCCCCCOC(=O)c1ccc(C(=O)OCC2CCCCC2)cc1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate?
The InChIKey is IZRMIPIDEFSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-12-19-28-24(26)22-15-17-23(18-16-22)25(27)29-20-21-13-10-9-11-14-21/h15-18,21H,2-14,19-20H2,1H3.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate?
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate has a molecular weight of 402.58 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91700807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).