6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one

C15H22O3 — CID 10977882

IUPAC6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one
SMILESCC(C)(C)C(=O)CCC(O)COc1ccccc1
InChIInChI=1S/C15H22O3/c1-15(2,3)14(17)10-9-12(16)11-18-13-7-5-4-6-8-13/h4-8,12,16H,9-11H2,1-3H3
InChIKeyVMMQWKASEJRMHV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.82
Rot. Bonds6

About 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one

6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one (PubChem CID 10977882) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one
PubChem CID10977882
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one
SMILESCC(C)(C)C(=O)CCC(O)COc1ccccc1
InChIInChI=1S/C15H22O3/c1-15(2,3)14(17)10-9-12(16)11-18-13-7-5-4-6-8-13/h4-8,12,16H,9-11H2,1-3H3
InChIKeyVMMQWKASEJRMHV-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1-phenoxyheptan-2-ol
CID 12731443
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
1-phenoxytetradecan-2-ol
CID 11609222
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate
CID 139915038
(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid
CID 175668077
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 158587241
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
3-phenoxypropane-1,2-diol
CID 10857

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one (CID 10977882) is 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one is CC(C)(C)C(=O)CCC(O)COc1ccccc1.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one?
The InChIKey is VMMQWKASEJRMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,3)14(17)10-9-12(16)11-18-13-7-5-4-6-8-13/h4-8,12,16H,9-11H2,1-3H3.
What are the key properties of 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one?
6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one is sourced from PubChem (CID 10977882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).