propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

C13H20O3 — CID 135045733

IUPACpropan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OC(C)C)CCCCC1=O
InChIInChI=1S/C13H20O3/c1-4-8-13(12(15)16-10(2)3)9-6-5-7-11(13)14/h4,10H,1,5-9H2,2-3H3
InChIKeyMUSDKIOVDRTZKQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds4

About propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 135045733) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID135045733
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namepropan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OC(C)C)CCCCC1=O
InChIInChI=1S/C13H20O3/c1-4-8-13(12(15)16-10(2)3)9-6-5-7-11(13)14/h4,10H,1,5-9H2,2-3H3
InChIKeyMUSDKIOVDRTZKQ-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethylhexyl linoleoyl stearate
CID 129628078
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
Ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
CID 134853347
(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
CID 102243752
Prop-2-en-1-yl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 348461
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (CID 135045733) is propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OC(C)C)CCCCC1=O.
What is the InChIKey of propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is MUSDKIOVDRTZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-8-13(12(15)16-10(2)3)9-6-5-7-11(13)14/h4,10H,1,5-9H2,2-3H3.
What are the key properties of propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 135045733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).