methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate

C16H20O2 — CID 23158606

IUPACmethyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C/Cc2ccccc2)C1(C)C
InChIInChI=1S/C16H20O2/c1-16(2)13(14(16)15(17)18-3)11-7-10-12-8-5-4-6-9-12/h4-9,11,13-14H,10H2,1-3H3/b11-7+
InChIKeyNFAAJGVVRYFFAC-YRNVUSSQSA-N
MW244.33 g/mol
LogP3.23
Rot. Bonds4

About methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate

methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 23158606) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID23158606
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namemethyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C/Cc2ccccc2)C1(C)C
InChIInChI=1S/C16H20O2/c1-16(2)13(14(16)15(17)18-3)11-7-10-12-8-5-4-6-9-12/h4-9,11,13-14H,10H2,1-3H3/b11-7+
InChIKeyNFAAJGVVRYFFAC-YRNVUSSQSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate 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

methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158586
methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158622
(Z)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 139635749
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
cis-methyl (1R,3S)-3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10932662
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate (CID 23158606) is methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate is COC(=O)C1C(/C=C/Cc2ccccc2)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is NFAAJGVVRYFFAC-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H20O2/c1-16(2)13(14(16)15(17)18-3)11-7-10-12-8-5-4-6-9-12/h4-9,11,13-14H,10H2,1-3H3/b11-7+.
What are the key properties of methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate?
methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 23158606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).