5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol

C32H22O3 — CID 177084617

IUPAC5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol
SMILESC#CC#CC#CC#CC#CC#CC#CC#Cc1cc(O)c(C2CC(C)(O)CCC2C(=C)C)c(O)c1
InChIInChI=1S/C32H22O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22-29(33)31(30(34)23-26)28-24-32(4,35)21-20-27(28)25(2)3/h1,22-23,27-28,33-35H,2,20-21,24H2,3-4H3
InChIKeyFYDXUZFJFHTIDR-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.31
Rot. Bonds2

About 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol

5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol (PubChem CID 177084617) has the molecular formula C32H22O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol
PubChem CID177084617
Molecular FormulaC32H22O3
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol
SMILESC#CC#CC#CC#CC#CC#CC#CC#Cc1cc(O)c(C2CC(C)(O)CCC2C(=C)C)c(O)c1
InChIInChI=1S/C32H22O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22-29(33)31(30(34)23-26)28-24-32(4,35)21-20-27(28)25(2)3/h1,22-23,27-28,33-35H,2,20-21,24H2,3-4H3
InChIKeyFYDXUZFJFHTIDR-UHFFFAOYSA-N
XLogP3.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol?
The IUPAC name of 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol (CID 177084617) is 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol.
What is the SMILES notation for 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol?
The canonical SMILES for 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol is C#CC#CC#CC#CC#CC#CC#CC#Cc1cc(O)c(C2CC(C)(O)CCC2C(=C)C)c(O)c1.
What is the InChIKey of 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol?
The InChIKey is FYDXUZFJFHTIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22-29(33)31(30(34)23-26)28-24-32(4,35)21-20-27(28)25(2)3/h1,22-23,27-28,33-35H,2,20-21,24H2,3-4H3.
What are the key properties of 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol?
5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol has a molecular weight of 454.53 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)benzene-1,3-diol is sourced from PubChem (CID 177084617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).