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

C16H26O4 — CID 143663790

IUPACethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
SMILESCC.COC(=O)CC(=O)C1C=C(C)C(OC)=C(C)CC1
InChIInChI=1S/C14H20O4.C2H6/c1-9-5-6-11(7-10(2)14(9)18-4)12(15)8-13(16)17-3;1-2/h7,11H,5-6,8H2,1-4H3;1-2H3
InChIKeyBTKCLAMXWAPWCR-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds4

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

ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate (PubChem CID 143663790) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
PubChem CID143663790
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
SMILESCC.COC(=O)CC(=O)C1C=C(C)C(OC)=C(C)CC1
InChIInChI=1S/C14H20O4.C2H6/c1-9-5-6-11(7-10(2)14(9)18-4)12(15)8-13(16)17-3;1-2/h7,11H,5-6,8H2,1-4H3;1-2H3
InChIKeyBTKCLAMXWAPWCR-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
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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ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate
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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
3-Decanoyl-4-methoxy-6-nonylpyran-2-one
CID 53697480
4-Methoxy-6-nonyl-3-octanoylpyran-2-one
CID 53710557
3,7-Dimethylocta-2,6-dienyl 2-oxocyclopentadecane-1-carboxylate
CID 53810600
4-Methoxy-3-nonanoyl-6-octylpyran-2-one
CID 53836629
6-Hexyl-4-methoxy-3-nonanoylpyran-2-one
CID 54003606
3-Decanoyl-4-methoxy-6-octylpyran-2-one
CID 54136445
6-Heptyl-4-methoxy-3-nonanoylpyran-2-one
CID 54197888

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate?
The IUPAC name of ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate (CID 143663790) is ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate?
The canonical SMILES for ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate is CC.COC(=O)CC(=O)C1C=C(C)C(OC)=C(C)CC1.
What is the InChIKey of ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate?
The InChIKey is BTKCLAMXWAPWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C2H6/c1-9-5-6-11(7-10(2)14(9)18-4)12(15)8-13(16)17-3;1-2/h7,11H,5-6,8H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate?
ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate is sourced from PubChem (CID 143663790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).