6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione

C13H16O4 — CID 58252619

IUPAC6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1ccc(O)c(CO)c1
InChIInChI=1S/C13H16O4/c1-9(15)6-12(16)4-2-10-3-5-13(17)11(7-10)8-14/h3,5,7,14,17H,2,4,6,8H2,1H3
InChIKeyCHZMCXZILTZMLE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.37
Rot. Bonds6

About 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione

6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione (PubChem CID 58252619) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione.

Molecular Properties

Compound Name6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione
PubChem CID58252619
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1ccc(O)c(CO)c1
InChIInChI=1S/C13H16O4/c1-9(15)6-12(16)4-2-10-3-5-13(17)11(7-10)8-14/h3,5,7,14,17H,2,4,6,8H2,1H3
InChIKeyCHZMCXZILTZMLE-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid
CID 71109558
(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one
CID 58559668
3-(3-ethyl-4-hydroxyphenyl)-N'-[3-(3-ethyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 139673631
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
2-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethyl]phenol
CID 70230717
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide
CID 89265273
5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate
CID 91146124

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione?
The IUPAC name of 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione (CID 58252619) is 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione.
What is the SMILES notation for 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione?
The canonical SMILES for 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione is CC(=O)CC(=O)CCc1ccc(O)c(CO)c1.
What is the InChIKey of 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione?
The InChIKey is CHZMCXZILTZMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(15)6-12(16)4-2-10-3-5-13(17)11(7-10)8-14/h3,5,7,14,17H,2,4,6,8H2,1H3.
What are the key properties of 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione?
6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione has a molecular weight of 236.27 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione is sourced from PubChem (CID 58252619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).