dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate

C22H34O4 — CID 86229279

IUPACdimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1cc(C(=O)OC)c(C(=O)OC)c(CC)c1CC
InChIInChI=1S/C22H34O4/c1-6-9-10-11-12-13-14-16-15-19(21(23)25-4)20(22(24)26-5)18(8-3)17(16)7-2/h15H,6-14H2,1-5H3
InChIKeyHLKSXQRHUFGYER-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.29
Rot. Bonds11

About dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate

dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate (PubChem CID 86229279) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
PubChem CID86229279
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namedimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1cc(C(=O)OC)c(C(=O)OC)c(CC)c1CC
InChIInChI=1S/C22H34O4/c1-6-9-10-11-12-13-14-16-15-19(21(23)25-4)20(22(24)26-5)18(8-3)17(16)7-2/h15H,6-14H2,1-5H3
InChIKeyHLKSXQRHUFGYER-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.29
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 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate
CID 46894610
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
CID 56648751
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 2-amino-3,5-dipentylbenzoate
CID 121271591
methyl 4-tridecylpyridine-3-carboxylate
CID 135057818
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
methyl 4-methyl-3-pentylbenzoate
CID 142303739
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate (CID 86229279) is dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate is CCCCCCCCc1cc(C(=O)OC)c(C(=O)OC)c(CC)c1CC.
What is the InChIKey of dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate?
The InChIKey is HLKSXQRHUFGYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-9-10-11-12-13-14-16-15-19(21(23)25-4)20(22(24)26-5)18(8-3)17(16)7-2/h15H,6-14H2,1-5H3.
What are the key properties of dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate?
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 86229279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).