[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate

C17H28O4 — CID 3883476

IUPAC[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H28O4/c1-11(2)8-16(18)20-10-17(19)21-15-9-13(5)6-7-14(15)12(3)4/h8,12-15H,6-7,9-10H2,1-5H3
InChIKeyKUMQSALUMWRQIB-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.50
Rot. Bonds5

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 3883476) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID3883476
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H28O4/c1-11(2)8-16(18)20-10-17(19)21-15-9-13(5)6-7-14(15)12(3)4/h8,12-15H,6-7,9-10H2,1-5H3
InChIKeyKUMQSALUMWRQIB-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate (CID 3883476) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is KUMQSALUMWRQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-11(2)8-16(18)20-10-17(19)21-15-9-13(5)6-7-14(15)12(3)4/h8,12-15H,6-7,9-10H2,1-5H3.
What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate?
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 3883476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).