3-hydroxy-1-phenyloctan-1-one

C14H20O2 — CID 11127809

IUPAC3-hydroxy-1-phenyloctan-1-one
SMILESCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-2-3-5-10-13(15)11-14(16)12-8-6-4-7-9-12/h4,6-9,13,15H,2-3,5,10-11H2,1H3
InChIKeyXFLJSZQVSQSAJE-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.20
Rot. Bonds7

About 3-hydroxy-1-phenyloctan-1-one

3-hydroxy-1-phenyloctan-1-one (PubChem CID 11127809) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-hydroxy-1-phenyloctan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-phenyloctan-1-one
PubChem CID11127809
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-hydroxy-1-phenyloctan-1-one
SMILESCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-2-3-5-10-13(15)11-14(16)12-8-6-4-7-9-12/h4,6-9,13,15H,2-3,5,10-11H2,1H3
InChIKeyXFLJSZQVSQSAJE-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.20
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

3-amino-1-phenyloctadecan-1-one
CID 54040118
3-chloro-1-phenylnonan-1-one
CID 22934266
benzoic acid;decan-5-ol
CID 71345643
3-chloro-1-phenylheptan-1-one
CID 11775823
(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
CID 100969148
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
2-phenacylhexanenitrile
CID 162717827
(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one
CID 10251041
3-hydroxyoctanoic acid
CID 159718411
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-phenyloctan-1-one?
The IUPAC name of 3-hydroxy-1-phenyloctan-1-one (CID 11127809) is 3-hydroxy-1-phenyloctan-1-one.
What is the SMILES notation for 3-hydroxy-1-phenyloctan-1-one?
The canonical SMILES for 3-hydroxy-1-phenyloctan-1-one is CCCCCC(O)CC(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-1-phenyloctan-1-one?
The InChIKey is XFLJSZQVSQSAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-3-5-10-13(15)11-14(16)12-8-6-4-7-9-12/h4,6-9,13,15H,2-3,5,10-11H2,1H3.
What are the key properties of 3-hydroxy-1-phenyloctan-1-one?
3-hydroxy-1-phenyloctan-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-phenyloctan-1-one is sourced from PubChem (CID 11127809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).