6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one

C15H22O3 — CID 79417620

IUPAC6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one
SMILESCCC(=O)C(C)CC(O)COCc1ccccc1
InChIInChI=1S/C15H22O3/c1-3-15(17)12(2)9-14(16)11-18-10-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3
InChIKeyBLCNMAYRRFPDMW-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds8

About 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one

6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one (PubChem CID 79417620) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one
PubChem CID79417620
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one
SMILESCCC(=O)C(C)CC(O)COCc1ccccc1
InChIInChI=1S/C15H22O3/c1-3-15(17)12(2)9-14(16)11-18-10-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3
InChIKeyBLCNMAYRRFPDMW-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol
CID 73319702
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
CID 172760983
CID 172760983
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one?
The IUPAC name of 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one (CID 79417620) is 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one.
What is the SMILES notation for 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one?
The canonical SMILES for 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one is CCC(=O)C(C)CC(O)COCc1ccccc1.
What is the InChIKey of 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one?
The InChIKey is BLCNMAYRRFPDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-15(17)12(2)9-14(16)11-18-10-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3.
What are the key properties of 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one?
6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one is sourced from PubChem (CID 79417620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).