dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate

C23H42O4 — CID 66938090

IUPACdihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1C(C)CCC(CC)C1C(=O)OCCCCCC
InChIInChI=1S/C23H42O4/c1-5-8-10-12-16-26-22(24)20-18(4)14-15-19(7-3)21(20)23(25)27-17-13-11-9-6-2/h18-21H,5-17H2,1-4H3
InChIKeyYSSWWNBRVPUDAW-UHFFFAOYSA-N
MW382.59 g/mol
LogP5.92
Rot. Bonds13

About dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate

dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate (PubChem CID 66938090) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
PubChem CID66938090
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namedihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1C(C)CCC(CC)C1C(=O)OCCCCCC
InChIInChI=1S/C23H42O4/c1-5-8-10-12-16-26-22(24)20-18(4)14-15-19(7-3)21(20)23(25)27-17-13-11-9-6-2/h18-21H,5-17H2,1-4H3
InChIKeyYSSWWNBRVPUDAW-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.92
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

dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984817
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396

Frequently Asked Questions

What is the IUPAC name of dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate (CID 66938090) is dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate is CCCCCCOC(=O)C1C(C)CCC(CC)C1C(=O)OCCCCCC.
What is the InChIKey of dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is YSSWWNBRVPUDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-8-10-12-16-26-22(24)20-18(4)14-15-19(7-3)21(20)23(25)27-17-13-11-9-6-2/h18-21H,5-17H2,1-4H3.
What are the key properties of dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate?
dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 382.59 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66938090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).