propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate

C13H16O3 — CID 11310564

IUPACpropan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
SMILESCC(C)OC(=O)C(=O)C#CC1=CCCCC1
InChIInChI=1S/C13H16O3/c1-10(2)16-13(15)12(14)9-8-11-6-4-3-5-7-11/h6,10H,3-5,7H2,1-2H3
InChIKeyRVNLOZXCTHZYPH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds2

About propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate

propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate (PubChem CID 11310564) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate.

Molecular Properties

Compound Namepropan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
PubChem CID11310564
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namepropan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
SMILESCC(C)OC(=O)C(=O)C#CC1=CCCCC1
InChIInChI=1S/C13H16O3/c1-10(2)16-13(15)12(14)9-8-11-6-4-3-5-7-11/h6,10H,3-5,7H2,1-2H3
InChIKeyRVNLOZXCTHZYPH-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxybut-1-ynyl)cyclohexene
CID 91390074
ethyl 3-(cyclopenten-1-yl)prop-2-ynoate
CID 102325118
4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
CID 11708384
4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine
CID 91031840
N-butyl-3-(cyclohexen-1-yl)prop-2-ynamide
CID 50917910
1-(3,3-diethoxyprop-1-ynyl)cyclohexene
CID 13244494
3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 154411669
1-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331
1-(cyclohexen-1-yl)hex-1-yn-3-ol
CID 16724041
[3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate
CID 102028860
1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol
CID 71500827
[3-(cyclopenten-1-yl)-1-methoxyprop-2-ynylidene]chromium
CID 10914366

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate?
The IUPAC name of propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate (CID 11310564) is propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate.
What is the SMILES notation for propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate?
The canonical SMILES for propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate is CC(C)OC(=O)C(=O)C#CC1=CCCCC1.
What is the InChIKey of propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate?
The InChIKey is RVNLOZXCTHZYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(2)16-13(15)12(14)9-8-11-6-4-3-5-7-11/h6,10H,3-5,7H2,1-2H3.
What are the key properties of propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate?
propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate has a molecular weight of 220.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate is sourced from PubChem (CID 11310564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).