(1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate

C18H30O2 — CID 122533343

IUPAC(1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CCCCC2)CCCC(C)(C)C1
InChIInChI=1S/C18H30O2/c1-14(2)16(19)20-18(15-9-6-5-7-10-15)12-8-11-17(3,4)13-18/h15H,1,5-13H2,2-4H3
InChIKeySPSOJRAHYKZGDI-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.03
Rot. Bonds3

About (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate

(1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 122533343) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate
PubChem CID122533343
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CCCCC2)CCCC(C)(C)C1
InChIInChI=1S/C18H30O2/c1-14(2)16(19)20-18(15-9-6-5-7-10-15)12-8-11-17(3,4)13-18/h15H,1,5-13H2,2-4H3
InChIKeySPSOJRAHYKZGDI-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.03
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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Related Compounds

(1-cyclopropyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate
CID 122533336
(3-cyclopropylspiro[4.5]decan-3-yl) 2-methylprop-2-enoate
CID 122533437
(1-cycloheptyl-4-oxocycloheptyl) 2-methylprop-2-enoate
CID 139903733
(4-cyclopropylspiro[4.5]decan-4-yl) 2-methylprop-2-enoate
CID 122533410
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
CID 122533391
(1-cyclohexyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533389
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-cyclohexyl-2,2,4-trimethylcyclopentyl) 2-methylprop-2-enoate
CID 122533297
2-[(1-cyclopentylcyclohexyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257882
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
(2-cyclohexyl-1-adamantyl) 2-methylprop-2-enoate
CID 156808490
(1-cyclohexylcyclopropyl) acetate
CID 91131251

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate (CID 122533343) is (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CCCCC2)CCCC(C)(C)C1.
What is the InChIKey of (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is SPSOJRAHYKZGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-14(2)16(19)20-18(15-9-6-5-7-10-15)12-8-11-17(3,4)13-18/h15H,1,5-13H2,2-4H3.
What are the key properties of (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate?
(1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 278.44 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-3,3-dimethylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 122533343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).