2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one

C15H20O4 — CID 74493494

IUPAC2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one
SMILESCc1ccc(C(C)(O)C(=O)C=CC(C)(C)O)c(O)c1
InChIInChI=1S/C15H20O4/c1-10-5-6-11(12(16)9-10)15(4,19)13(17)7-8-14(2,3)18/h5-9,16,18-19H,1-4H3
InChIKeyQXFMVTGSYGOMCS-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.80
Rot. Bonds4

About 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one

2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one (PubChem CID 74493494) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one.

Molecular Properties

Compound Name2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one
PubChem CID74493494
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one
SMILESCc1ccc(C(C)(O)C(=O)C=CC(C)(C)O)c(O)c1
InChIInChI=1S/C15H20O4/c1-10-5-6-11(12(16)9-10)15(4,19)13(17)7-8-14(2,3)18/h5-9,16,18-19H,1-4H3
InChIKeyQXFMVTGSYGOMCS-UHFFFAOYSA-N
XLogP1.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one
CID 10221283
2-[2-(3,5-dimethylphenyl)but-3-en-2-yl]-5-methylphenol
CID 54425254
5-methyl-2-[2-methyl-1-(methylamino)propan-2-yl]phenol
CID 83698360
[2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-2-methylbut-2-enoate
CID 102584192
2-[(2S)-2-amino-1-hydroxypropan-2-yl]-5-methylphenol
CID 130715029
2-[1-hydroxy-1-(2-prop-1-en-2-ylphenyl)ethyl]-5-methylphenol
CID 170636097
2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol
CID 23426971
2-(2,4-dimethylphenyl)-2-hydroxypropanal
CID 66040527
ethyl 2-hydroxy-2-(2-hydroxy-5-methylphenyl)propanoate
CID 13307804
[(2S)-2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate
CID 162879013
(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237403
2-(2-hydroxy-5-methylphenyl)-2-phenylpropanoic acid
CID 174723057

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one?
The IUPAC name of 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one (CID 74493494) is 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one.
What is the SMILES notation for 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one?
The canonical SMILES for 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one is Cc1ccc(C(C)(O)C(=O)C=CC(C)(C)O)c(O)c1.
What is the InChIKey of 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one?
The InChIKey is QXFMVTGSYGOMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-5-6-11(12(16)9-10)15(4,19)13(17)7-8-14(2,3)18/h5-9,16,18-19H,1-4H3.
What are the key properties of 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one?
2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one has a molecular weight of 264.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one is sourced from PubChem (CID 74493494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).