3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride

C11H17ClO4 — CID 70304838

IUPAC3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCCOC(=O)C=CC1C(C(=O)O)C1(C)C.Cl
InChIInChI=1S/C11H16O4.ClH/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3;/h5-7,9H,4H2,1-3H3,(H,13,14);1H
InChIKeyGCDLDALOPQCICJ-UHFFFAOYSA-N
MW248.71 g/mol
LogP1.88
Rot. Bonds4

About 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride

3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 70304838) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
PubChem CID70304838
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Name3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCCOC(=O)C=CC1C(C(=O)O)C1(C)C.Cl
InChIInChI=1S/C11H16O4.ClH/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3;/h5-7,9H,4H2,1-3H3,(H,13,14);1H
InChIKeyGCDLDALOPQCICJ-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86743535
3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523319
2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70489828
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
trans-(1S,3R)-3-[(Z)-2-carboxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70394950
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70477467
2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 70523346
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
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
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride (CID 70304838) is 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride is CCOC(=O)C=CC1C(C(=O)O)C1(C)C.Cl.
What is the InChIKey of 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is GCDLDALOPQCICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.ClH/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3;/h5-7,9H,4H2,1-3H3,(H,13,14);1H.
What are the key properties of 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride?
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 248.71 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 70304838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).