3,4-dibenzylheptane-2,5-diol

C21H28O2 — CID 86084391

IUPAC3,4-dibenzylheptane-2,5-diol
SMILESCCC(O)C(Cc1ccccc1)C(Cc1ccccc1)C(C)O
InChIInChI=1S/C21H28O2/c1-3-21(23)20(15-18-12-8-5-9-13-18)19(16(2)22)14-17-10-6-4-7-11-17/h4-13,16,19-23H,3,14-15H2,1-2H3
InChIKeyUKQAXZRMUYOPBG-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.86
Rot. Bonds8

About 3,4-dibenzylheptane-2,5-diol

3,4-dibenzylheptane-2,5-diol (PubChem CID 86084391) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3,4-dibenzylheptane-2,5-diol.

Molecular Properties

Compound Name3,4-dibenzylheptane-2,5-diol
PubChem CID86084391
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name3,4-dibenzylheptane-2,5-diol
SMILESCCC(O)C(Cc1ccccc1)C(Cc1ccccc1)C(C)O
InChIInChI=1S/C21H28O2/c1-3-21(23)20(15-18-12-8-5-9-13-18)19(16(2)22)14-17-10-6-4-7-11-17/h4-13,16,19-23H,3,14-15H2,1-2H3
InChIKeyUKQAXZRMUYOPBG-UHFFFAOYSA-N
XLogP3.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dibenzylpentane-1,4-diol
CID 86084378
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
3-methyl-1-phenylpentane-2,4-diol
CID 59748553
3-amino-1-phenylpentan-2-ol
CID 57155399
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
3-fluoro-4-phenylbutan-2-ol
CID 105433789
ethane;2-methylpropylbenzene
CID 162200929
3-methyl-1-phenylhexan-2-ol
CID 63018482
sodium;hydride;1-phenylpropan-2-ol
CID 175039142
(2R,3S)-3,4-diphenylbutan-2-ol
CID 166439857
1-phenylhexane-2,3-diol
CID 68731092
benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol
CID 86084413

Frequently Asked Questions

What is the IUPAC name of 3,4-dibenzylheptane-2,5-diol?
The IUPAC name of 3,4-dibenzylheptane-2,5-diol (CID 86084391) is 3,4-dibenzylheptane-2,5-diol.
What is the SMILES notation for 3,4-dibenzylheptane-2,5-diol?
The canonical SMILES for 3,4-dibenzylheptane-2,5-diol is CCC(O)C(Cc1ccccc1)C(Cc1ccccc1)C(C)O.
What is the InChIKey of 3,4-dibenzylheptane-2,5-diol?
The InChIKey is UKQAXZRMUYOPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-21(23)20(15-18-12-8-5-9-13-18)19(16(2)22)14-17-10-6-4-7-11-17/h4-13,16,19-23H,3,14-15H2,1-2H3.
What are the key properties of 3,4-dibenzylheptane-2,5-diol?
3,4-dibenzylheptane-2,5-diol has a molecular weight of 312.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibenzylheptane-2,5-diol is sourced from PubChem (CID 86084391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).