[(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate

C11H16O3 — CID 18658042

IUPAC[(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CC=CC(=O)C1
InChIInChI=1S/C11H16O3/c1-2-4-11(13)14-8-9-5-3-6-10(12)7-9/h3,6,9H,2,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyIQLKWACBFVDRIO-VIFPVBQESA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds4

About [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate

[(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate (PubChem CID 18658042) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate.

Molecular Properties

Compound Name[(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate
PubChem CID18658042
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CC=CC(=O)C1
InChIInChI=1S/C11H16O3/c1-2-4-11(13)14-8-9-5-3-6-10(12)7-9/h3,6,9H,2,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyIQLKWACBFVDRIO-VIFPVBQESA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Cyclohexenylmethyl 3-cyclohexenecarboxylate
CID 17465
2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
methyl (Z)-7-[(1S,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 10980505
Siglure
CID 164964
6-Methyl-4-(5-methyl-4-oxocyclohex-2-en-1-yl)oxycyclohex-2-en-1-one
CID 75166531
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990562
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate?
The IUPAC name of [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate (CID 18658042) is [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate.
What is the SMILES notation for [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate?
The canonical SMILES for [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate is CCCC(=O)OC[C@H]1CC=CC(=O)C1.
What is the InChIKey of [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate?
The InChIKey is IQLKWACBFVDRIO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O3/c1-2-4-11(13)14-8-9-5-3-6-10(12)7-9/h3,6,9H,2,4-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate?
[(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate is sourced from PubChem (CID 18658042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).