methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate

C15H24O4 — CID 155188451

IUPACmethyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(/C=C/C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24O4/c1-15(2,3)19-13(16)10-7-11-5-8-12(9-6-11)14(17)18-4/h7,10-12H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyAUVYXOUMHXLGDY-JXMROGBWSA-N
MW268.35 g/mol
LogP2.86
Rot. Bonds3

About methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate

methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate (PubChem CID 155188451) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate
PubChem CID155188451
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(/C=C/C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24O4/c1-15(2,3)19-13(16)10-7-11-5-8-12(9-6-11)14(17)18-4/h7,10-12H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyAUVYXOUMHXLGDY-JXMROGBWSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.86
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 methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate (CID 155188451) is methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(/C=C/C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate?
The InChIKey is AUVYXOUMHXLGDY-JXMROGBWSA-N. The full InChI is InChI=1S/C15H24O4/c1-15(2,3)19-13(16)10-7-11-5-8-12(9-6-11)14(17)18-4/h7,10-12H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate?
methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155188451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).