2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

C12H18O4 — CID 173426020

IUPAC2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=CCOCCC=O)C1C(=O)O
InChIInChI=1S/C12H18O4/c1-12(2)9(10(12)11(14)15)5-3-7-16-8-4-6-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyKKQVDZHMUPAOIP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.50
Rot. Bonds7

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

2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 173426020) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID173426020
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=CCOCCC=O)C1C(=O)O
InChIInChI=1S/C12H18O4/c1-12(2)9(10(12)11(14)15)5-3-7-16-8-4-6-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyKKQVDZHMUPAOIP-UHFFFAOYSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70489261
2,2-dimethyl-3-[3-(1-oxopropan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 173425854
3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal
CID 173426251
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 131239439
trans-(1R,3R)-3-[(E)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68567072
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
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
3-[(Z)-3-ethoxy-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70393504
3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86743535
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (CID 173426020) is 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)C(C=CCOCCC=O)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is KKQVDZHMUPAOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)9(10(12)11(14)15)5-3-7-16-8-4-6-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 173426020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).