4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one

C15H22O3 — CID 18338993

IUPAC4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
SMILESCC(=O)C(C)C(O)CCCOCc1ccccc1
InChIInChI=1S/C15H22O3/c1-12(13(2)16)15(17)9-6-10-18-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3
InChIKeyPOFIRYGRRGZNJH-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds8

About 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one

4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one (PubChem CID 18338993) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
PubChem CID18338993
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
SMILESCC(=O)C(C)C(O)CCCOCc1ccccc1
InChIInChI=1S/C15H22O3/c1-12(13(2)16)15(17)9-6-10-18-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3
InChIKeyPOFIRYGRRGZNJH-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

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one
CID 134863694
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
acetic acid;butoxymethylbenzene
CID 139463153
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one?
The IUPAC name of 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one (CID 18338993) is 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one is CC(=O)C(C)C(O)CCCOCc1ccccc1.
What is the InChIKey of 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one?
The InChIKey is POFIRYGRRGZNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(13(2)16)15(17)9-6-10-18-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3.
What are the key properties of 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one?
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-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 4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one is sourced from PubChem (CID 18338993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).