6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione

C14H18O5 — CID 10778147

IUPAC6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione
SMILESCOc1cc(OC)cc(C(O)CC(=O)CC(C)=O)c1
InChIInChI=1S/C14H18O5/c1-9(15)4-11(16)7-14(17)10-5-12(18-2)8-13(6-10)19-3/h5-6,8,14,17H,4,7H2,1-3H3
InChIKeyQEDLNXQSGQWVJA-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.68
Rot. Bonds7

About 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione

6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione (PubChem CID 10778147) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione
PubChem CID10778147
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione
SMILESCOc1cc(OC)cc(C(O)CC(=O)CC(C)=O)c1
InChIInChI=1S/C14H18O5/c1-9(15)4-11(16)7-14(17)10-5-12(18-2)8-13(6-10)19-3/h5-6,8,14,17H,4,7H2,1-3H3
InChIKeyQEDLNXQSGQWVJA-UHFFFAOYSA-N
XLogP1.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590
1-(3,5-dimethoxyphenyl)-3-methylidenepentan-1-ol
CID 115817579
1-(3,5-dimethoxyphenyl)-2-methoxyethanol
CID 79567115
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220
1-(3,5-dimethoxyphenyl)-4-methylpent-4-en-1-ol
CID 115834477
1-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 157085885
2-[[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylic acid
CID 146134510
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
(3R)-3-(3,5-dimethoxyphenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11349310
(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059837

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione?
The IUPAC name of 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione (CID 10778147) is 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione?
The canonical SMILES for 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione is COc1cc(OC)cc(C(O)CC(=O)CC(C)=O)c1.
What is the InChIKey of 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione?
The InChIKey is QEDLNXQSGQWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(15)4-11(16)7-14(17)10-5-12(18-2)8-13(6-10)19-3/h5-6,8,14,17H,4,7H2,1-3H3.
What are the key properties of 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione?
6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione has a molecular weight of 266.29 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethoxyphenyl)-6-hydroxyhexane-2,4-dione is sourced from PubChem (CID 10778147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).