[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate

C16H24O5 — CID 175488467

IUPAC[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)C(C)C(C)=O)CC1
InChIInChI=1S/C16H24O5/c1-10(2)15(18)20-9-13-5-7-14(8-6-13)21-16(19)11(3)12(4)17/h11,13-14H,1,5-9H2,2-4H3
InChIKeyKSGPHHLSLAUQMV-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.43
Rot. Bonds6

About [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate

[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate (PubChem CID 175488467) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate
PubChem CID175488467
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)C(C)C(C)=O)CC1
InChIInChI=1S/C16H24O5/c1-10(2)15(18)20-9-13-5-7-14(8-6-13)21-16(19)11(3)12(4)17/h11,13-14H,1,5-9H2,2-4H3
InChIKeyKSGPHHLSLAUQMV-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 58651922
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
thian-4-ylmethyl 2-methylprop-2-enoate
CID 163835794
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
oxepan-4-ylmethyl 2-methylprop-2-enoate
CID 89126138
[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
CID 158251874
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576
(4-butylcyclohexyl) 2-methylprop-2-enoate
CID 19083728

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate?
The IUPAC name of [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate (CID 175488467) is [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate is C=C(C)C(=O)OCC1CCC(OC(=O)C(C)C(C)=O)CC1.
What is the InChIKey of [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate?
The InChIKey is KSGPHHLSLAUQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-10(2)15(18)20-9-13-5-7-14(8-6-13)21-16(19)11(3)12(4)17/h11,13-14H,1,5-9H2,2-4H3.
What are the key properties of [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate?
[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate has a molecular weight of 296.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate is sourced from PubChem (CID 175488467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).