[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate

C15H22O3 — CID 162914740

IUPAC[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3/b10-6-/t12-,14-/m1/s1
InChIKeyYUPSFIUMVWFKIR-SZHCGUONSA-N
MW250.34 g/mol
LogP3.06
Rot. Bonds3

About [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate

[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162914740) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID162914740
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3/b10-6-/t12-,14-/m1/s1
InChIKeyYUPSFIUMVWFKIR-SZHCGUONSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,5R)-5-acetyloxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14589112
(3-Methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
CID 162914739
[5-Acetyloxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate
CID 162947938
[(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate
CID 163013068
2,5-Di-t-butyl-2h-pyran-3,6-dione
CID 129712420
[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 162915870
(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one
CID 10262102
ethyl (2E)-2-(5-methyl-2-oxocyclohexylidene)acetate
CID 11344598
5-(5-Isopropenyl-2-methyl-1-oxo-2-cyclohexen-6-yl)-2-methyl-2-pentenoic acid ethylester
CID 73799183
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
(4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
CID 23624834
ethyl (Z)-2-methyl-3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 5383968

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate (CID 162914740) is [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C.
What is the InChIKey of [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is YUPSFIUMVWFKIR-SZHCGUONSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3/b10-6-/t12-,14-/m1/s1.
What are the key properties of [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate?
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162914740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).