4-phenylheptane-2,6-diol

C13H20O2 — CID 173150769

IUPAC4-phenylheptane-2,6-diol
SMILESCC(O)CC(CC(C)O)c1ccccc1
InChIInChI=1S/C13H20O2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h3-7,10-11,13-15H,8-9H2,1-2H3
InChIKeyDVAXEKTYZZBRBG-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.31
Rot. Bonds5

About 4-phenylheptane-2,6-diol

4-phenylheptane-2,6-diol (PubChem CID 173150769) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-phenylheptane-2,6-diol.

Molecular Properties

Compound Name4-phenylheptane-2,6-diol
PubChem CID173150769
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-phenylheptane-2,6-diol
SMILESCC(O)CC(CC(C)O)c1ccccc1
InChIInChI=1S/C13H20O2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h3-7,10-11,13-15H,8-9H2,1-2H3
InChIKeyDVAXEKTYZZBRBG-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(cyclobutylamino)-4-phenylpentan-2-ol
CID 110021962
ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
CID 10944846
(6-methyl-4-phenylheptan-2-yl)benzene
CID 174190180
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
4-amino-N-(4-hydroxy-2-phenylpentyl)pentanamide
CID 120564094
2-amino-N-(4-hydroxy-2-phenylpentyl)-2-methylpropanamide;hydrochloride
CID 119345419
3-phenylbutane-1,1-diol
CID 18417931
(1S)-1-phenylethanol
CID 157125626
N-(4-hydroxy-2-phenylpentyl)-3-oxocyclobutane-1-carboxamide
CID 110004037
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
(4R)-1-phenylpentane-1,4-diol
CID 13204353
N-(4-hydroxy-2-phenylpentyl)-4-(methylamino)butanamide;hydrochloride
CID 119821967

Frequently Asked Questions

What is the IUPAC name of 4-phenylheptane-2,6-diol?
The IUPAC name of 4-phenylheptane-2,6-diol (CID 173150769) is 4-phenylheptane-2,6-diol.
What is the SMILES notation for 4-phenylheptane-2,6-diol?
The canonical SMILES for 4-phenylheptane-2,6-diol is CC(O)CC(CC(C)O)c1ccccc1.
What is the InChIKey of 4-phenylheptane-2,6-diol?
The InChIKey is DVAXEKTYZZBRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h3-7,10-11,13-15H,8-9H2,1-2H3.
What are the key properties of 4-phenylheptane-2,6-diol?
4-phenylheptane-2,6-diol has a molecular weight of 208.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylheptane-2,6-diol is sourced from PubChem (CID 173150769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).