(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate

C22H36O2 — CID 122533391

IUPAC(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CCCCC2)CCCCC1C1CCCCC1
InChIInChI=1S/C22H36O2/c1-17(2)21(23)24-22(19-13-7-4-8-14-19)16-10-9-15-20(22)18-11-5-3-6-12-18/h18-20H,1,3-16H2,2H3
InChIKeyTZVBCLOJIZRQHJ-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.20
Rot. Bonds4

About (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate

(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 122533391) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
PubChem CID122533391
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CCCCC2)CCCCC1C1CCCCC1
InChIInChI=1S/C22H36O2/c1-17(2)21(23)24-22(19-13-7-4-8-14-19)16-10-9-15-20(22)18-11-5-3-6-12-18/h18-20H,1,3-16H2,2H3
InChIKeyTZVBCLOJIZRQHJ-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate (CID 122533391) is (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CCCCC2)CCCCC1C1CCCCC1.
What is the InChIKey of (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is TZVBCLOJIZRQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-17(2)21(23)24-22(19-13-7-4-8-14-19)16-10-9-15-20(22)18-11-5-3-6-12-18/h18-20H,1,3-16H2,2H3.
What are the key properties of (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate?
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 332.53 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 122533391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).