3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate

C25H32O4 — CID 91740425

IUPAC3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C25H32O4/c1-4-5-6-7-8-9-10-16-28-24(26)21-12-11-13-22(18-21)25(27)29-23-15-14-19(2)20(3)17-23/h11-15,17-18H,4-10,16H2,1-3H3
InChIKeyRVYVSQCUFUYASD-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.43
Rot. Bonds11

About 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate

3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate (PubChem CID 91740425) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
PubChem CID91740425
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C25H32O4/c1-4-5-6-7-8-9-10-16-28-24(26)21-12-11-13-22(18-21)25(27)29-23-15-14-19(2)20(3)17-23/h11-15,17-18H,4-10,16H2,1-3H3
InChIKeyRVYVSQCUFUYASD-UHFFFAOYSA-N
XLogP6.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
hexyl 3,4-dimethylbenzoate
CID 91752170
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
heptadecyl 3-methylbenzoate
CID 530478
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145

Frequently Asked Questions

What is the IUPAC name of 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate (CID 91740425) is 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate is CCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(C)c(C)c2)c1.
What is the InChIKey of 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The InChIKey is RVYVSQCUFUYASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-4-5-6-7-8-9-10-16-28-24(26)21-12-11-13-22(18-21)25(27)29-23-15-14-19(2)20(3)17-23/h11-15,17-18H,4-10,16H2,1-3H3.
What are the key properties of 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate has a molecular weight of 396.53 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91740425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).