ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate

C16H22O4 — CID 21491884

IUPACethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)C(=O)CC(=O)CC1C1CC=CCC1
InChIInChI=1S/C16H22O4/c1-3-20-15(19)16(2)13(9-12(17)10-14(16)18)11-7-5-4-6-8-11/h4-5,11,13H,3,6-10H2,1-2H3
InChIKeyPZEAIQIDRYBWDW-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.46
Rot. Bonds3

About ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate

ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 21491884) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID21491884
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)C(=O)CC(=O)CC1C1CC=CCC1
InChIInChI=1S/C16H22O4/c1-3-20-15(19)16(2)13(9-12(17)10-14(16)18)11-7-5-4-6-8-11/h4-5,11,13H,3,6-10H2,1-2H3
InChIKeyPZEAIQIDRYBWDW-UHFFFAOYSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Garcinielliptone O
CID 11246286
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone
CID 73106016
methyl (1S,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145989231
methyl (1R,3S,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145979506
methyl (1R,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145988157
methyl (1S,3R,4R,5S)-4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 21590529
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate
CID 102317458
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Diethyl 2-cyclohex-3-en-1-yl-4,6-dioxocyclohexane-1,3-dicarboxylate
CID 301795
ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate
CID 10036494
Dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
CID 10956408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate (CID 21491884) is ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate is CCOC(=O)C1(C)C(=O)CC(=O)CC1C1CC=CCC1.
What is the InChIKey of ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is PZEAIQIDRYBWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-20-15(19)16(2)13(9-12(17)10-14(16)18)11-7-5-4-6-8-11/h4-5,11,13H,3,6-10H2,1-2H3.
What are the key properties of ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate?
ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohex-3-en-1-yl-1-methyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 21491884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).