(E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol

C21H22O — CID 19079047

IUPAC(E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol
SMILESC=CCC1(/C=C/CO)c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H22O/c1-2-14-21(15-7-16-22)19-10-5-3-8-17(19)12-13-18-9-4-6-11-20(18)21/h2-11,15,22H,1,12-14,16H2/b15-7+
InChIKeyWSUDGAVXDJSJLS-VIZOYTHASA-N
MW290.41 g/mol
LogP4.20
Rot. Bonds4

About (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol

(E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol (PubChem CID 19079047) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol
PubChem CID19079047
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name(E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol
SMILESC=CCC1(/C=C/CO)c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H22O/c1-2-14-21(15-7-16-22)19-10-5-3-8-17(19)12-13-18-9-4-6-11-20(18)21/h2-11,15,22H,1,12-14,16H2/b15-7+
InChIKeyWSUDGAVXDJSJLS-VIZOYTHASA-N
XLogP4.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.20
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 (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol (CID 19079047) is (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol is C=CCC1(/C=C/CO)c2ccccc2CCc2ccccc21.
What is the InChIKey of (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol?
The InChIKey is WSUDGAVXDJSJLS-VIZOYTHASA-N. The full InChI is InChI=1S/C21H22O/c1-2-14-21(15-7-16-22)19-10-5-3-8-17(19)12-13-18-9-4-6-11-20(18)21/h2-11,15,22H,1,12-14,16H2/b15-7+.
What are the key properties of (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol?
(E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol has a molecular weight of 290.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)prop-2-en-1-ol is sourced from PubChem (CID 19079047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).