1-phenoxyheptan-2-ol

C13H20O2 — CID 12731443

IUPAC1-phenoxyheptan-2-ol
SMILESCCCCCC(O)COc1ccccc1
InChIInChI=1S/C13H20O2/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3
InChIKeyCHPXWEVDOUBMSP-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.01
Rot. Bonds7

About 1-phenoxyheptan-2-ol

1-phenoxyheptan-2-ol (PubChem CID 12731443) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-phenoxyheptan-2-ol.

Molecular Properties

Compound Name1-phenoxyheptan-2-ol
PubChem CID12731443
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-phenoxyheptan-2-ol
SMILESCCCCCC(O)COc1ccccc1
InChIInChI=1S/C13H20O2/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3
InChIKeyCHPXWEVDOUBMSP-UHFFFAOYSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxytetradecan-2-ol
CID 11609222
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
14-phenoxytetradecane-1,13-diol
CID 123918890
1-(3-chlorophenoxy)undecan-2-ol
CID 105084879
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate
CID 141168595
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
2,6-dimethyltetradecoxybenzene
CID 163303720
2,6-dimethyldodecoxybenzene
CID 163303723
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
2-(1-phenoxynonan-2-yl)phenol
CID 175286505
[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium
CID 16689390

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyheptan-2-ol?
The IUPAC name of 1-phenoxyheptan-2-ol (CID 12731443) is 1-phenoxyheptan-2-ol.
What is the SMILES notation for 1-phenoxyheptan-2-ol?
The canonical SMILES for 1-phenoxyheptan-2-ol is CCCCCC(O)COc1ccccc1.
What is the InChIKey of 1-phenoxyheptan-2-ol?
The InChIKey is CHPXWEVDOUBMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3.
What are the key properties of 1-phenoxyheptan-2-ol?
1-phenoxyheptan-2-ol has a molecular weight of 208.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyheptan-2-ol is sourced from PubChem (CID 12731443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).