3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one

C12H15IO2 — CID 14007047

IUPAC3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
SMILESCC(=O)C(CCI)C(O)c1ccccc1
InChIInChI=1S/C12H15IO2/c1-9(14)11(7-8-13)12(15)10-5-3-2-4-6-10/h2-6,11-12,15H,7-8H2,1H3
InChIKeyLRUKSNLTCJISLB-UHFFFAOYSA-N
MW318.15 g/mol
LogP2.75
Rot. Bonds5

About 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one

3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one (PubChem CID 14007047) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
PubChem CID14007047
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
SMILESCC(=O)C(CCI)C(O)c1ccccc1
InChIInChI=1S/C12H15IO2/c1-9(14)11(7-8-13)12(15)10-5-3-2-4-6-10/h2-6,11-12,15H,7-8H2,1H3
InChIKeyLRUKSNLTCJISLB-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[hydroxy(phenyl)methyl]-6-phenylhexan-2-one
CID 139254931
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
(3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one
CID 14785365
(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one
CID 101235346
(3R,4R)-4-hydroxy-3-(2-iodoethyl)pentan-2-one
CID 102014025
(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one
CID 177426345
(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660
(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one
CID 101050082
3-benzhydryl-1-phenylpentane-1,4-dione
CID 15122089
1-iodo-1-phenylpropan-2-one
CID 11322912
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
CID 134956272

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one (CID 14007047) is 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one is CC(=O)C(CCI)C(O)c1ccccc1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one?
The InChIKey is LRUKSNLTCJISLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-9(14)11(7-8-13)12(15)10-5-3-2-4-6-10/h2-6,11-12,15H,7-8H2,1H3.
What are the key properties of 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one?
3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one has a molecular weight of 318.15 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one is sourced from PubChem (CID 14007047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).