[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate

C13H18O3 — CID 134963834

IUPAC[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate
SMILESC=CC[C@H](OC(C)=O)C(=O)C1=CCCCC1
InChIInChI=1S/C13H18O3/c1-3-7-12(16-10(2)14)13(15)11-8-5-4-6-9-11/h3,8,12H,1,4-7,9H2,2H3/t12-/m0/s1
InChIKeyCNBDUNDRTAGYDW-LBPRGKRZSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds5

About [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate

[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate (PubChem CID 134963834) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate
PubChem CID134963834
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate
SMILESC=CC[C@H](OC(C)=O)C(=O)C1=CCCCC1
InChIInChI=1S/C13H18O3/c1-3-7-12(16-10(2)14)13(15)11-8-5-4-6-9-11/h3,8,12H,1,4-7,9H2,2H3/t12-/m0/s1
InChIKeyCNBDUNDRTAGYDW-LBPRGKRZSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Primin
CID 84800
2-((2R)-2-(Acetyloxy)tridecyl)-6-methoxy-2,5-cyclohexadiene-1,4-dione
CID 46191017
Ardisianone
CID 442721
(2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate
CID 46190943
1-Cyclohexene-1-acetic acid, 1-methylethyl ester
CID 175572
2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 118736753
2,5-Cyclohexadiene-1,4-dione, 2-heptyl-6-methoxy-
CID 183882
2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
CID 11348680
[(2S)-5-oxo-2H-pyran-2-yl]methyl octanoate
CID 145961807
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56667024
[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
CID 56683920

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate?
The IUPAC name of [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate (CID 134963834) is [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate?
The canonical SMILES for [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate is C=CC[C@H](OC(C)=O)C(=O)C1=CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate?
The InChIKey is CNBDUNDRTAGYDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-7-12(16-10(2)14)13(15)11-8-5-4-6-9-11/h3,8,12H,1,4-7,9H2,2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate?
[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate has a molecular weight of 222.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate is sourced from PubChem (CID 134963834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).