tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate

C15H24O3 — CID 134167905

IUPACtert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
SMILESC=C1C(CC=O)CCC[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O3/c1-11-12(8-9-16)6-5-7-13(11)10-14(17)18-15(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3/t12?,13-/m0/s1
InChIKeyJDVINNZURDNSBH-ABLWVSNPSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate

tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate (PubChem CID 134167905) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
PubChem CID134167905
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nametert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
SMILESC=C1C(CC=O)CCC[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O3/c1-11-12(8-9-16)6-5-7-13(11)10-14(17)18-15(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3/t12?,13-/m0/s1
InChIKeyJDVINNZURDNSBH-ABLWVSNPSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
Ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
CID 10375439
methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate
CID 14634507
methyl 2-[(1R,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate
CID 71559946
Ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
CID 101265618
ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
CID 134961644
Tert-butyl 4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylate
CID 134964249
trans-beta-Terpinyl pentanoate
CID 535144
cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one
CID 10586941

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate (CID 134167905) is tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate is C=C1C(CC=O)CCC[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate?
The InChIKey is JDVINNZURDNSBH-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-12(8-9-16)6-5-7-13(11)10-14(17)18-15(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate?
tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate is sourced from PubChem (CID 134167905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).