methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate

C15H24O4 — CID 10880097

IUPACmethyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
SMILESCOC(=O)C/C=C1\CCCC(C)(C)C1CC(=O)OC
InChIInChI=1S/C15H24O4/c1-15(2)9-5-6-11(7-8-13(16)18-3)12(15)10-14(17)19-4/h7,12H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyZPHYAZAICXCCCK-YRNVUSSQSA-N
MW268.35 g/mol
LogP2.87
Rot. Bonds4

About methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate

methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate (PubChem CID 10880097) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate.

Molecular Properties

Compound Namemethyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
PubChem CID10880097
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
SMILESCOC(=O)C/C=C1\CCCC(C)(C)C1CC(=O)OC
InChIInChI=1S/C15H24O4/c1-15(2)9-5-6-11(7-8-13(16)18-3)12(15)10-14(17)19-4/h7,12H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyZPHYAZAICXCCCK-YRNVUSSQSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate with MolForge

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Related Compounds

methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate
CID 11666698
methyl 3-cycloheptylidenepropanoate
CID 11600790
methyl 3-cyclooctylidenepropanoate
CID 11694083
methyl 2-[(1R,3E)-3-(2-methoxyethylidene)-2,2-dimethylcyclopentyl]acetate
CID 12973041
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 163184192
methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
CID 79847225
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
methyl (3Z)-3-(3-oxocyclopentylidene)propanoate
CID 59994770
methyl 2-(3-ethenylidene-2,2-dimethylcyclopropyl)acetate
CID 15370782
methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate
CID 171951483
methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate
CID 171951475

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate?
The IUPAC name of methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate (CID 10880097) is methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate.
What is the SMILES notation for methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate?
The canonical SMILES for methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate is COC(=O)C/C=C1\CCCC(C)(C)C1CC(=O)OC.
What is the InChIKey of methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate?
The InChIKey is ZPHYAZAICXCCCK-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H24O4/c1-15(2)9-5-6-11(7-8-13(16)18-3)12(15)10-14(17)19-4/h7,12H,5-6,8-10H2,1-4H3/b11-7+.
What are the key properties of methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate?
methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate has a molecular weight of 268.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate is sourced from PubChem (CID 10880097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).