3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate

C14H20O4 — CID 164687255

IUPAC3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
SMILESCC1(CCC=O)C=C(C(=O)OCCC=O)CCC1
InChIInChI=1S/C14H20O4/c1-14(7-3-8-15)6-2-5-12(11-14)13(17)18-10-4-9-16/h8-9,11H,2-7,10H2,1H3
InChIKeyWSVAZTYFSPXCAE-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.21
Rot. Bonds7

About 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate

3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate (PubChem CID 164687255) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
PubChem CID164687255
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
SMILESCC1(CCC=O)C=C(C(=O)OCCC=O)CCC1
InChIInChI=1S/C14H20O4/c1-14(7-3-8-15)6-2-5-12(11-14)13(17)18-10-4-9-16/h8-9,11H,2-7,10H2,1H3
InChIKeyWSVAZTYFSPXCAE-UHFFFAOYSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
(1S,4aS)-6-Formyl-1,4a-dimethyl-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-1,2,3,4,4a,7,8,8a-octahydro-naphthalene-1-carboxylic acid methyl ester
CID 44322197
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
Methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate
CID 134157495
[(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate
CID 101023990
2-(2-(4,4-Dimethyl-1-cyclopentenyl)-propyl)-3-formyl-2-buten-4-olide
CID 139586929
(Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal
CID 163057646

Frequently Asked Questions

What is the IUPAC name of 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate?
The IUPAC name of 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate (CID 164687255) is 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate.
What is the SMILES notation for 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate?
The canonical SMILES for 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate is CC1(CCC=O)C=C(C(=O)OCCC=O)CCC1.
What is the InChIKey of 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate?
The InChIKey is WSVAZTYFSPXCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(7-3-8-15)6-2-5-12(11-14)13(17)18-10-4-9-16/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate?
3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropyl 3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 164687255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).