3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate

C17H26O3 — CID 10660251

IUPAC3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate
SMILESC=CC[C@@]1(CCCOC(=O)C(C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C17H26O3/c1-5-9-17(11-7-14(18)8-12-17)10-6-13-20-15(19)16(2,3)4/h5,7,11H,1,6,8-10,12-13H2,2-4H3/t17-/m1/s1
InChIKeyAXLPTZWIMXQPSO-QGZVFWFLSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds6

About 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate

3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate (PubChem CID 10660251) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate
PubChem CID10660251
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate
SMILESC=CC[C@@]1(CCCOC(=O)C(C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C17H26O3/c1-5-9-17(11-7-14(18)8-12-17)10-6-13-20-15(19)16(2,3)4/h5,7,11H,1,6,8-10,12-13H2,2-4H3/t17-/m1/s1
InChIKeyAXLPTZWIMXQPSO-QGZVFWFLSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-ethyl 8-oxohexadec-9-enoate
CID 10266599
(E)-ethyl 8-oxooctadec-9-enoate
CID 11088644
Ethylhexyl linoleoyl stearate
CID 129628078
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
methyl (7E)-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 9819074
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
methyl 7-[(1S,5E)-5-octylidene-4-oxocyclopent-2-en-1-yl]heptanoate
CID 44442765
Bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate
CID 90672021
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate (CID 10660251) is 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate is C=CC[C@@]1(CCCOC(=O)C(C)(C)C)C=CC(=O)CC1.
What is the InChIKey of 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is AXLPTZWIMXQPSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-9-17(11-7-14(18)8-12-17)10-6-13-20-15(19)16(2,3)4/h5,7,11H,1,6,8-10,12-13H2,2-4H3/t17-/m1/s1.
What are the key properties of 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate?
3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10660251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).