2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol

C24H32O2 — CID 57163744

IUPAC2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol
SMILESCC(C)=CCCC(C)C(C(O)O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32O2/c1-18(2)12-11-13-19(3)22(23(25)26)24(4,20-14-7-5-8-15-20)21-16-9-6-10-17-21/h5-10,12,14-17,19,22-23,25-26H,11,13H2,1-4H3
InChIKeyPCPPQCQOMFMTEK-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.30
Rot. Bonds8

About 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol

2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol (PubChem CID 57163744) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol.

Molecular Properties

Compound Name2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol
PubChem CID57163744
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol
SMILESCC(C)=CCCC(C)C(C(O)O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32O2/c1-18(2)12-11-13-19(3)22(23(25)26)24(4,20-14-7-5-8-15-20)21-16-9-6-10-17-21/h5-10,12,14-17,19,22-23,25-26H,11,13H2,1-4H3
InChIKeyPCPPQCQOMFMTEK-UHFFFAOYSA-N
XLogP5.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol?
The IUPAC name of 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol (CID 57163744) is 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol.
What is the SMILES notation for 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol?
The canonical SMILES for 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol is CC(C)=CCCC(C)C(C(O)O)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol?
The InChIKey is PCPPQCQOMFMTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2/c1-18(2)12-11-13-19(3)22(23(25)26)24(4,20-14-7-5-8-15-20)21-16-9-6-10-17-21/h5-10,12,14-17,19,22-23,25-26H,11,13H2,1-4H3.
What are the key properties of 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol?
2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol has a molecular weight of 352.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diphenylethyl)-3,7-dimethyloct-6-ene-1,1-diol is sourced from PubChem (CID 57163744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).