2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

C14H20O4 — CID 70523346

IUPAC2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(OC(=O)/C=C\C2C(C(=O)O)C2(C)C)CCC1
InChIInChI=1S/C14H20O4/c1-13(2)9(11(13)12(16)17)5-6-10(15)18-14(3)7-4-8-14/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)/b6-5-
InChIKeySRBLHSYXQTVDSF-WAYWQWQTSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds4

About 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70523346) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID70523346
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(OC(=O)/C=C\C2C(C(=O)O)C2(C)C)CCC1
InChIInChI=1S/C14H20O4/c1-13(2)9(11(13)12(16)17)5-6-10(15)18-14(3)7-4-8-14/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)/b6-5-
InChIKeySRBLHSYXQTVDSF-WAYWQWQTSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70477467
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
(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
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 131239439
2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70395182
3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86743535
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
3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523319

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 70523346) is 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is CC1(OC(=O)/C=C\C2C(C(=O)O)C2(C)C)CCC1.
What is the InChIKey of 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is SRBLHSYXQTVDSF-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2)9(11(13)12(16)17)5-6-10(15)18-14(3)7-4-8-14/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)/b6-5-.
What are the key properties of 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70523346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).