dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate

C21H36O4 — CID 20552017

IUPACdihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCC(C)OC(=O)C1CCC=CC1(C)C(=O)OC(C)CCCC
InChIInChI=1S/C21H36O4/c1-6-8-12-16(3)24-19(22)18-14-10-11-15-21(18,5)20(23)25-17(4)13-9-7-2/h11,15-18H,6-10,12-14H2,1-5H3
InChIKeyOMDXGFNGUZEOSD-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.20
Rot. Bonds10

About dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate

dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate (PubChem CID 20552017) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
PubChem CID20552017
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namedihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCC(C)OC(=O)C1CCC=CC1(C)C(=O)OC(C)CCCC
InChIInChI=1S/C21H36O4/c1-6-8-12-16(3)24-19(22)18-14-10-11-15-21(18,5)20(23)25-17(4)13-9-7-2/h11,15-18H,6-10,12-14H2,1-5H3
InChIKeyOMDXGFNGUZEOSD-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate (CID 20552017) is dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate is CCCCC(C)OC(=O)C1CCC=CC1(C)C(=O)OC(C)CCCC.
What is the InChIKey of dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is OMDXGFNGUZEOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-8-12-16(3)24-19(22)18-14-10-11-15-21(18,5)20(23)25-17(4)13-9-7-2/h11,15-18H,6-10,12-14H2,1-5H3.
What are the key properties of dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 352.52 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 20552017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).