1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate

C18H30O3 — CID 89091399

IUPAC1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC1CC(C)CCC1CC(=O)CC
InChIInChI=1S/C18H30O3/c1-6-17(19)11-15-8-7-13(4)9-16(15)10-14(5)21-18(20)12(2)3/h13-16H,2,6-11H2,1,3-5H3
InChIKeyOXHNFDCLSXDAQB-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.31
Rot. Bonds7

About 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate

1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate (PubChem CID 89091399) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate
PubChem CID89091399
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC1CC(C)CCC1CC(=O)CC
InChIInChI=1S/C18H30O3/c1-6-17(19)11-15-8-7-13(4)9-16(15)10-14(5)21-18(20)12(2)3/h13-16H,2,6-11H2,1,3-5H3
InChIKeyOXHNFDCLSXDAQB-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
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 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate (CID 89091399) is 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CC1CC(C)CCC1CC(=O)CC.
What is the InChIKey of 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is OXHNFDCLSXDAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-17(19)11-15-8-7-13(4)9-16(15)10-14(5)21-18(20)12(2)3/h13-16H,2,6-11H2,1,3-5H3.
What are the key properties of 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate?
1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 294.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 89091399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).