prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

C13H16O3 — CID 23158604

IUPACprop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC#CCOC(=O)C1C(/C=C(\C)C=O)C1(C)C
InChIInChI=1S/C13H16O3/c1-5-6-16-12(15)11-10(13(11,3)4)7-9(2)8-14/h1,7-8,10-11H,6H2,2-4H3/b9-7+
InChIKeyCFVMHTBZWLCMMA-VQHVLOKHSA-N
MW220.27 g/mol
LogP1.58
Rot. Bonds4

About prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 23158604) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID23158604
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameprop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC#CCOC(=O)C1C(/C=C(\C)C=O)C1(C)C
InChIInChI=1S/C13H16O3/c1-5-6-16-12(15)11-10(13(11,3)4)7-9(2)8-14/h1,7-8,10-11H,6H2,2-4H3/b9-7+
InChIKeyCFVMHTBZWLCMMA-VQHVLOKHSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 74019562
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540653
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87401301
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 150476126
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540647
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 23158604) is prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is C#CCOC(=O)C1C(/C=C(\C)C=O)C1(C)C.
What is the InChIKey of prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is CFVMHTBZWLCMMA-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-6-16-12(15)11-10(13(11,3)4)7-9(2)8-14/h1,7-8,10-11H,6H2,2-4H3/b9-7+.
What are the key properties of prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 23158604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).