4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol

C29H42O — CID 134159511

IUPAC4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
SMILESC=CCc1cc(C2CC3CCC2(C)C3(C)C)c(O)c(C2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C29H42O/c1-8-9-18-14-21(23-16-19-10-12-28(23,6)26(19,2)3)25(30)22(15-18)24-17-20-11-13-29(24,7)27(20,4)5/h8,14-15,19-20,23-24,30H,1,9-13,16-17H2,2-7H3
InChIKeyACGVEZMSVJVGGU-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.98
Rot. Bonds4

About 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol

4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol (PubChem CID 134159511) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol.

Molecular Properties

Compound Name4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
PubChem CID134159511
Molecular FormulaC29H42O
Molecular Weight406.65 g/mol
Exact Mass406.32
IUPAC Name4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
SMILESC=CCc1cc(C2CC3CCC2(C)C3(C)C)c(O)c(C2CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C29H42O/c1-8-9-18-14-21(23-16-19-10-12-28(23,6)26(19,2)3)25(30)22(15-18)24-17-20-11-13-29(24,7)27(20,4)5/h8,14-15,19-20,23-24,30H,1,9-13,16-17H2,2-7H3
InChIKeyACGVEZMSVJVGGU-UHFFFAOYSA-N
XLogP7.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The IUPAC name of 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol (CID 134159511) is 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol.
What is the SMILES notation for 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The canonical SMILES for 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol is C=CCc1cc(C2CC3CCC2(C)C3(C)C)c(O)c(C2CC3CCC2(C)C3(C)C)c1.
What is the InChIKey of 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The InChIKey is ACGVEZMSVJVGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O/c1-8-9-18-14-21(23-16-19-10-12-28(23,6)26(19,2)3)25(30)22(15-18)24-17-20-11-13-29(24,7)27(20,4)5/h8,14-15,19-20,23-24,30H,1,9-13,16-17H2,2-7H3.
What are the key properties of 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol has a molecular weight of 406.65 g/mol, XLogP of 7.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol is sourced from PubChem (CID 134159511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).