dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate

C24H38O4 — CID 86229281

IUPACdimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1cc(C(=O)OC)c(C(=O)OC)c(CCC)c1CCC
InChIInChI=1S/C24H38O4/c1-6-9-10-11-12-13-16-18-17-21(23(25)27-4)22(24(26)28-5)20(15-8-3)19(18)14-7-2/h17H,6-16H2,1-5H3
InChIKeyMXZYMAZYAARCBF-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.07
Rot. Bonds13

About dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate

dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate (PubChem CID 86229281) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
PubChem CID86229281
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namedimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1cc(C(=O)OC)c(C(=O)OC)c(CCC)c1CCC
InChIInChI=1S/C24H38O4/c1-6-9-10-11-12-13-16-18-17-21(23(25)27-4)22(24(26)28-5)20(15-8-3)19(18)14-7-2/h17H,6-16H2,1-5H3
InChIKeyMXZYMAZYAARCBF-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
CID 18937093
1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate
CID 46894610
dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
CID 56648751
methyl 4-tridecylpyridine-3-carboxylate
CID 135057818
methyl 2-amino-3,5-dipentylbenzoate
CID 121271591
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate
CID 141122651

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate (CID 86229281) is dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate is CCCCCCCCc1cc(C(=O)OC)c(C(=O)OC)c(CCC)c1CCC.
What is the InChIKey of dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate?
The InChIKey is MXZYMAZYAARCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-6-9-10-11-12-13-16-18-17-21(23(25)27-4)22(24(26)28-5)20(15-8-3)19(18)14-7-2/h17H,6-16H2,1-5H3.
What are the key properties of dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate?
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 86229281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).