dihexyl cyclohexane-1,2-dicarboxylate

C20H36O4 — CID 20552037

IUPACdihexyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCC
InChIInChI=1S/C20H36O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyHCWCRSSMHYWRGG-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.04
Rot. Bonds12

About dihexyl cyclohexane-1,2-dicarboxylate

dihexyl cyclohexane-1,2-dicarboxylate (PubChem CID 20552037) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dihexyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedihexyl cyclohexane-1,2-dicarboxylate
PubChem CID20552037
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedihexyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCC
InChIInChI=1S/C20H36O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyHCWCRSSMHYWRGG-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of dihexyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of dihexyl cyclohexane-1,2-dicarboxylate (CID 20552037) is dihexyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dihexyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for dihexyl cyclohexane-1,2-dicarboxylate is CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCC.
What is the InChIKey of dihexyl cyclohexane-1,2-dicarboxylate?
The InChIKey is HCWCRSSMHYWRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of dihexyl cyclohexane-1,2-dicarboxylate?
dihexyl cyclohexane-1,2-dicarboxylate has a molecular weight of 340.50 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 20552037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).