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

3-oxopropyl 2-hydroxypropanoate
CID 154189080
3-oxopropyl 2,3-dimethylbenzoate
CID 174643723
3-oxopropyl 2,4-dimethylbenzoate
CID 175056992
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
3-(1-methylcyclopropyl)propanal
CID 22421116
ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 141171892
sodium;hydride;3-oxopropyl acetate
CID 173250842
methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11806001
pentyl cyclopentene-1-carboxylate
CID 86197593
2-(cyclopentene-1-carbonyloxy)propyl cyclopentene-1-carboxylate
CID 150652864
2,3-dihydroxypropyl cyclodecene-1-carboxylate
CID 175925690
[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate
CID 102375220

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).