methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate

C14H20O4 — CID 143663791

IUPACmethyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1C=C(C)C(OC)=C(C)CC1
InChIInChI=1S/C14H20O4/c1-9-5-6-11(7-10(2)14(9)18-4)12(15)8-13(16)17-3/h7,11H,5-6,8H2,1-4H3
InChIKeyKYHNKPDMAUVHEN-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate

methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate (PubChem CID 143663791) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
PubChem CID143663791
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1C=C(C)C(OC)=C(C)CC1
InChIInChI=1S/C14H20O4/c1-9-5-6-11(7-10(2)14(9)18-4)12(15)8-13(16)17-3/h7,11H,5-6,8H2,1-4H3
InChIKeyKYHNKPDMAUVHEN-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 54707318
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate
CID 71451880
Methyl 5,5-dimethyl-2-(2-methylprop-1-enyl)-6-oxocyclohexene-1-carboxylate
CID 122224614
Dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
CID 135061887
Ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate
CID 11220971
methyl (Z)-3-[3-(3-hexyloxiren-2-yl)-2-oxocyclopent-3-en-1-yl]hept-2-enoate
CID 67816743
4-Hydroxy-6-methyl-3-(3-methylpentanoyl)pyran-2-one
CID 85973103
3-(3,7-Dimethyloct-6-enoyl)-4-hydroxy-6-methylpyran-2-one
CID 140229909
3-(2-Ethylhexanoyl)-4-hydroxy-6-methylpyran-2-one
CID 140229911
Methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate
CID 143548429
Ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
CID 143663790
4-Hydroxy-6-methyl-3-(6-methylheptanoyl)pyran-2-one
CID 153315846

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate (CID 143663791) is methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate is COC(=O)CC(=O)C1C=C(C)C(OC)=C(C)CC1.
What is the InChIKey of methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate?
The InChIKey is KYHNKPDMAUVHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-5-6-11(7-10(2)14(9)18-4)12(15)8-13(16)17-3/h7,11H,5-6,8H2,1-4H3.
What are the key properties of methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate?
methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate is sourced from PubChem (CID 143663791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).