dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate

C24H38O4 — CID 86229285

IUPACdimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1cc(CCC)c(CCC)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C24H38O4/c1-6-9-10-11-12-13-16-19-17-18(14-7-2)20(15-8-3)22(24(26)28-5)21(19)23(25)27-4/h17H,6-16H2,1-5H3
InChIKeyBQVRCLFXPOLRJA-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.07
Rot. Bonds13

About dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate

dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate (PubChem CID 86229285) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
PubChem CID86229285
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namedimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1cc(CCC)c(CCC)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C24H38O4/c1-6-9-10-11-12-13-16-19-17-18(14-7-2)20(15-8-3)22(24(26)28-5)21(19)23(25)27-4/h17H,6-16H2,1-5H3
InChIKeyBQVRCLFXPOLRJA-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'}

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Related Compounds

dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
methyl 2-methyl-4-pentoxy-6-propylbenzoate
CID 143015435
dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
CID 56648751
methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
CID 18937093
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
CID 11626991
methyl 3-heptyl-5-methylfuran-2-carboxylate
CID 14791756
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate
CID 10948102

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate (CID 86229285) is dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate is CCCCCCCCc1cc(CCC)c(CCC)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate?
The InChIKey is BQVRCLFXPOLRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-6-9-10-11-12-13-16-19-17-18(14-7-2)20(15-8-3)22(24(26)28-5)21(19)23(25)27-4/h17H,6-16H2,1-5H3.
What are the key properties of dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate?
dimethyl 6-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 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 86229285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).