3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid

C13H20O4 — CID 66896847

IUPAC3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid
SMILESCC(=CC1C(C(=O)OC(C)C)C1(C)C)C(=O)O
InChIInChI=1S/C13H20O4/c1-7(2)17-12(16)10-9(13(10,4)5)6-8(3)11(14)15/h6-7,9-10H,1-5H3,(H,14,15)
InChIKeyZGVNKDJMYKEFPY-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.24
Rot. Bonds4

About 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid

3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid (PubChem CID 66896847) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid
PubChem CID66896847
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid
SMILESCC(=CC1C(C(=O)OC(C)C)C1(C)C)C(=O)O
InChIInChI=1S/C13H20O4/c1-7(2)17-12(16)10-9(13(10,4)5)6-8(3)11(14)15/h6-7,9-10H,1-5H3,(H,14,15)
InChIKeyZGVNKDJMYKEFPY-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.24
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

cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 86739227
propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 68745562
propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
CID 173029570
trans-[(2S)-1-amino-1-oxopropan-2-yl] (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 33324534
3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 5369966
cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide
CID 161487616
butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073793
hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911439
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 6434488
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid (CID 66896847) is 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid is CC(=CC1C(C(=O)OC(C)C)C1(C)C)C(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid?
The InChIKey is ZGVNKDJMYKEFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-7(2)17-12(16)10-9(13(10,4)5)6-8(3)11(14)15/h6-7,9-10H,1-5H3,(H,14,15).
What are the key properties of 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid?
3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 66896847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).