5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol

C25H30O3 — CID 168846472

IUPAC5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol
SMILESC=C(C)C1CCC(C)=CC1Cc1c(O)cc(CCc2ccc(O)cc2)cc1O
InChIInChI=1S/C25H30O3/c1-16(2)22-11-4-17(3)12-20(22)15-23-24(27)13-19(14-25(23)28)6-5-18-7-9-21(26)10-8-18/h7-10,12-14,20,22,26-28H,1,4-6,11,15H2,2-3H3
InChIKeyJIZCXVIZVYALIC-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.68
Rot. Bonds6

About 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol

5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol (PubChem CID 168846472) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol
PubChem CID168846472
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol
SMILESC=C(C)C1CCC(C)=CC1Cc1c(O)cc(CCc2ccc(O)cc2)cc1O
InChIInChI=1S/C25H30O3/c1-16(2)22-11-4-17(3)12-20(22)15-23-24(27)13-19(14-25(23)28)6-5-18-7-9-21(26)10-8-18/h7-10,12-14,20,22,26-28H,1,4-6,11,15H2,2-3H3
InChIKeyJIZCXVIZVYALIC-UHFFFAOYSA-N
XLogP5.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol?
The IUPAC name of 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol (CID 168846472) is 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol is C=C(C)C1CCC(C)=CC1Cc1c(O)cc(CCc2ccc(O)cc2)cc1O.
What is the InChIKey of 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol?
The InChIKey is JIZCXVIZVYALIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-16(2)22-11-4-17(3)12-20(22)15-23-24(27)13-19(14-25(23)28)6-5-18-7-9-21(26)10-8-18/h7-10,12-14,20,22,26-28H,1,4-6,11,15H2,2-3H3.
What are the key properties of 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol?
5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol has a molecular weight of 378.51 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 168846472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).