[2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate

C19H30O3 — CID 89253620

IUPAC[2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)C1(C2CCC(C)CC2)CCC(C)CC1
InChIInChI=1S/C19H30O3/c1-4-18(21)22-13-17(20)19(11-9-15(3)10-12-19)16-7-5-14(2)6-8-16/h4,14-16H,1,5-13H2,2-3H3
InChIKeyBZPVTGSKVGDWPW-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds5

About [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate

[2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate (PubChem CID 89253620) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate
PubChem CID89253620
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name[2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)C1(C2CCC(C)CC2)CCC(C)CC1
InChIInChI=1S/C19H30O3/c1-4-18(21)22-13-17(20)19(11-9-15(3)10-12-19)16-7-5-14(2)6-8-16/h4,14-16H,1,5-13H2,2-3H3
InChIKeyBZPVTGSKVGDWPW-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate (CID 89253620) is [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)C1(C2CCC(C)CC2)CCC(C)CC1.
What is the InChIKey of [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate?
The InChIKey is BZPVTGSKVGDWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-4-18(21)22-13-17(20)19(11-9-15(3)10-12-19)16-7-5-14(2)6-8-16/h4,14-16H,1,5-13H2,2-3H3.
What are the key properties of [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate?
[2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 89253620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).