4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one

C20H24O3 — CID 135012446

IUPAC4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one
SMILESO=C(CCc1ccccc1)C(O)CCCOCc1ccccc1
InChIInChI=1S/C20H24O3/c21-19(20(22)14-13-17-8-3-1-4-9-17)12-7-15-23-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2
InChIKeyABKMRGQRAGCCKR-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.55
Rot. Bonds10

About 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one

4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one (PubChem CID 135012446) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one
PubChem CID135012446
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one
SMILESO=C(CCc1ccccc1)C(O)CCCOCc1ccccc1
InChIInChI=1S/C20H24O3/c21-19(20(22)14-13-17-8-3-1-4-9-17)12-7-15-23-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2
InChIKeyABKMRGQRAGCCKR-UHFFFAOYSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.55
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

2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
2-hydroxy-1,5-diphenylpentan-3-one
CID 14469744
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
4-hydroxy-1-phenylhexan-3-one
CID 103453087
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one?
The IUPAC name of 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one (CID 135012446) is 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one.
What is the SMILES notation for 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one?
The canonical SMILES for 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one is O=C(CCc1ccccc1)C(O)CCCOCc1ccccc1.
What is the InChIKey of 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one?
The InChIKey is ABKMRGQRAGCCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c21-19(20(22)14-13-17-8-3-1-4-9-17)12-7-15-23-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2.
What are the key properties of 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one?
4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one has a molecular weight of 312.41 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one is sourced from PubChem (CID 135012446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).