ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate

C16H26O5 — CID 90434361

IUPACethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC=C(C(OCC)OCC)C1
InChIInChI=1S/C16H26O5/c1-5-19-14(20-6-2)13-9-8-10-16(11-13,12(4)17)15(18)21-7-3/h9,14H,5-8,10-11H2,1-4H3
InChIKeyYYVBCSWWTYGYIQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.63
Rot. Bonds8

About ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate

ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 90434361) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate
PubChem CID90434361
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC=C(C(OCC)OCC)C1
InChIInChI=1S/C16H26O5/c1-5-19-14(20-6-2)13-9-8-10-16(11-13,12(4)17)15(18)21-7-3/h9,14H,5-8,10-11H2,1-4H3
InChIKeyYYVBCSWWTYGYIQ-UHFFFAOYSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-acetyl-2-(oxan-2-yloxymethyl)cyclopent-2-ene-1-carboxylate
CID 12140618
Dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate
CID 15933172
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
Diethyl 3-(diethoxymethyl)cyclohex-3-ene-1,1-dicarboxylate
CID 85767955
1-[1-Acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone
CID 90434308
[(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate
CID 10516187
3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate
CID 10691532
methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 11067724
methyl (1R,6S)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 21626194
[(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate
CID 71605961

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate (CID 90434361) is ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C(C)=O)CCC=C(C(OCC)OCC)C1.
What is the InChIKey of ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is YYVBCSWWTYGYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-19-14(20-6-2)13-9-8-10-16(11-13,12(4)17)15(18)21-7-3/h9,14H,5-8,10-11H2,1-4H3.
What are the key properties of ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate?
ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 90434361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).