(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate

C19H22O2 — CID 23757243

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate
SMILESCC1(C)C2CC=C(COC(=O)/C=C/c3ccccc3)C1C2
InChIInChI=1S/C19H22O2/c1-19(2)16-10-9-15(17(19)12-16)13-21-18(20)11-8-14-6-4-3-5-7-14/h3-9,11,16-17H,10,12-13H2,1-2H3/b11-8+
InChIKeyJQKXXCDIJZYTEZ-DHZHZOJOSA-N
MW282.38 g/mol
LogP4.24
Rot. Bonds4

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate (PubChem CID 23757243) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate
PubChem CID23757243
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate
SMILESCC1(C)C2CC=C(COC(=O)/C=C/c3ccccc3)C1C2
InChIInChI=1S/C19H22O2/c1-19(2)16-10-9-15(17(19)12-16)13-21-18(20)11-8-14-6-4-3-5-7-14/h3-9,11,16-17H,10,12-13H2,1-2H3/b11-8+
InChIKeyJQKXXCDIJZYTEZ-DHZHZOJOSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate 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

[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
CID 11868389
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate
CID 118470939
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate
CID 4257841
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate
CID 57365969
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 71885906
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 71885900
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate (CID 23757243) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate is CC1(C)C2CC=C(COC(=O)/C=C/c3ccccc3)C1C2.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate?
The InChIKey is JQKXXCDIJZYTEZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H22O2/c1-19(2)16-10-9-15(17(19)12-16)13-21-18(20)11-8-14-6-4-3-5-7-14/h3-9,11,16-17H,10,12-13H2,1-2H3/b11-8+.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 23757243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).