2-(7-phenylmethoxyheptyl)propane-1,3-diol

C17H28O3 — CID 10612787

IUPAC2-(7-phenylmethoxyheptyl)propane-1,3-diol
SMILESOCC(CO)CCCCCCCOCc1ccccc1
InChIInChI=1S/C17H28O3/c18-13-17(14-19)11-5-2-1-3-8-12-20-15-16-9-6-4-7-10-16/h4,6-7,9-10,17-19H,1-3,5,8,11-15H2
InChIKeyZTHCTBIDWUZNFC-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.14
Rot. Bonds12

About 2-(7-phenylmethoxyheptyl)propane-1,3-diol

2-(7-phenylmethoxyheptyl)propane-1,3-diol (PubChem CID 10612787) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-(7-phenylmethoxyheptyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(7-phenylmethoxyheptyl)propane-1,3-diol
PubChem CID10612787
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-(7-phenylmethoxyheptyl)propane-1,3-diol
SMILESOCC(CO)CCCCCCCOCc1ccccc1
InChIInChI=1S/C17H28O3/c18-13-17(14-19)11-5-2-1-3-8-12-20-15-16-9-6-4-7-10-16/h4,6-7,9-10,17-19H,1-3,5,8,11-15H2
InChIKeyZTHCTBIDWUZNFC-UHFFFAOYSA-N
XLogP3.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
(3R)-3,7-bis(phenylmethoxy)heptan-1-ol
CID 135025227
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883

Frequently Asked Questions

What is the IUPAC name of 2-(7-phenylmethoxyheptyl)propane-1,3-diol?
The IUPAC name of 2-(7-phenylmethoxyheptyl)propane-1,3-diol (CID 10612787) is 2-(7-phenylmethoxyheptyl)propane-1,3-diol.
What is the SMILES notation for 2-(7-phenylmethoxyheptyl)propane-1,3-diol?
The canonical SMILES for 2-(7-phenylmethoxyheptyl)propane-1,3-diol is OCC(CO)CCCCCCCOCc1ccccc1.
What is the InChIKey of 2-(7-phenylmethoxyheptyl)propane-1,3-diol?
The InChIKey is ZTHCTBIDWUZNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c18-13-17(14-19)11-5-2-1-3-8-12-20-15-16-9-6-4-7-10-16/h4,6-7,9-10,17-19H,1-3,5,8,11-15H2.
What are the key properties of 2-(7-phenylmethoxyheptyl)propane-1,3-diol?
2-(7-phenylmethoxyheptyl)propane-1,3-diol has a molecular weight of 280.41 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-phenylmethoxyheptyl)propane-1,3-diol is sourced from PubChem (CID 10612787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).