2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid

C13H18O5 — CID 70395182

IUPAC2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=CC(=O)OC2CCCO2)C1C(=O)O
InChIInChI=1S/C13H18O5/c1-13(2)8(11(13)12(15)16)5-6-9(14)18-10-4-3-7-17-10/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyQNYFJMFQZXPZFL-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.58
Rot. Bonds4

About 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70395182) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID70395182
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=CC(=O)OC2CCCO2)C1C(=O)O
InChIInChI=1S/C13H18O5/c1-13(2)8(11(13)12(15)16)5-6-9(14)18-10-4-3-7-17-10/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyQNYFJMFQZXPZFL-UHFFFAOYSA-N
XLogP1.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70477467
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564
2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 70523346
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
trans-(1S,3R)-3-[(Z)-2-carboxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70394950
(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate
CID 86745284
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
trans-(1R,3S)-3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 157351627
2-methylprop-2-enoic acid;oxolan-2-yl prop-2-enoate
CID 159532508
oxetan-2-yl but-2-enoate
CID 69218762
5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate
CID 146659879
3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19828589

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid (CID 70395182) is 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)C(C=CC(=O)OC2CCCO2)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is QNYFJMFQZXPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2)8(11(13)12(15)16)5-6-9(14)18-10-4-3-7-17-10/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70395182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).