6-phenylheptane-1,6-diol

C13H20O2 — CID 11310303

IUPAC6-phenylheptane-1,6-diol
SMILESCC(O)(CCCCCO)c1ccccc1
InChIInChI=1S/C13H20O2/c1-13(15,10-6-3-7-11-14)12-8-4-2-5-9-12/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3
InChIKeyHBGVTJXEPYWQCN-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.45
Rot. Bonds6

About 6-phenylheptane-1,6-diol

6-phenylheptane-1,6-diol (PubChem CID 11310303) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 6-phenylheptane-1,6-diol.

Molecular Properties

Compound Name6-phenylheptane-1,6-diol
PubChem CID11310303
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name6-phenylheptane-1,6-diol
SMILESCC(O)(CCCCCO)c1ccccc1
InChIInChI=1S/C13H20O2/c1-13(15,10-6-3-7-11-14)12-8-4-2-5-9-12/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3
InChIKeyHBGVTJXEPYWQCN-UHFFFAOYSA-N
XLogP2.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Alcohol
CID 244
2-Phenyl-2-propanol
CID 12053
2-Phenylethanol
CID 6054
1-Phenylethanol
CID 7409
Cumene Hydroperoxide
CID 6629
Dicumyl peroxide
CID 6641
Cuminol
CID 325
1-Phenyl-1-propanol
CID 7147
Fenipentol
CID 3338
4-Methylbenzyl alcohol
CID 11505
1-Phenyl-3-methyl-3-pentanol
CID 61516
Benzhydrol
CID 7037

Frequently Asked Questions

What is the IUPAC name of 6-phenylheptane-1,6-diol?
The IUPAC name of 6-phenylheptane-1,6-diol (CID 11310303) is 6-phenylheptane-1,6-diol.
What is the SMILES notation for 6-phenylheptane-1,6-diol?
The canonical SMILES for 6-phenylheptane-1,6-diol is CC(O)(CCCCCO)c1ccccc1.
What is the InChIKey of 6-phenylheptane-1,6-diol?
The InChIKey is HBGVTJXEPYWQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(15,10-6-3-7-11-14)12-8-4-2-5-9-12/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3.
What are the key properties of 6-phenylheptane-1,6-diol?
6-phenylheptane-1,6-diol has a molecular weight of 208.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylheptane-1,6-diol is sourced from PubChem (CID 11310303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).