(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C20H26O3 — CID 59583279

IUPAC(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC2CC3CC2C(C)C3C)cc1
InChIInChI=1S/C20H26O3/c1-13-14(2)19-11-16(13)10-17(19)12-23-20(21)9-6-15-4-7-18(22-3)8-5-15/h4-9,13-14,16-17,19H,10-12H2,1-3H3/b9-6+
InChIKeyIOZSRFNUFMGSBT-RMKNXTFCSA-N
MW314.43 g/mol
LogP4.18
Rot. Bonds5

About (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate

(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 59583279) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID59583279
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC2CC3CC2C(C)C3C)cc1
InChIInChI=1S/C20H26O3/c1-13-14(2)19-11-16(13)10-17(19)12-23-20(21)9-6-15-4-7-18(22-3)8-5-15/h4-9,13-14,16-17,19H,10-12H2,1-3H3/b9-6+
InChIKeyIOZSRFNUFMGSBT-RMKNXTFCSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-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

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 59583279) is (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC2CC3CC2C(C)C3C)cc1.
What is the InChIKey of (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is IOZSRFNUFMGSBT-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H26O3/c1-13-14(2)19-11-16(13)10-17(19)12-23-20(21)9-6-15-4-7-18(22-3)8-5-15/h4-9,13-14,16-17,19H,10-12H2,1-3H3/b9-6+.
What are the key properties of (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 314.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 59583279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).