4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one

C20H30O4 — CID 118389519

IUPAC4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one
SMILESCCC(CCCc1ccc(C(=O)C(C)(C)O)cc1)C(=O)C(C)(C)O
InChIInChI=1S/C20H30O4/c1-6-15(17(21)19(2,3)23)9-7-8-14-10-12-16(13-11-14)18(22)20(4,5)24/h10-13,15,23-24H,6-9H2,1-5H3
InChIKeyKDJXFKLNPVDIAP-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.33
Rot. Bonds9

About 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one

4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one (PubChem CID 118389519) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one.

Molecular Properties

Compound Name4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one
PubChem CID118389519
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one
SMILESCCC(CCCc1ccc(C(=O)C(C)(C)O)cc1)C(=O)C(C)(C)O
InChIInChI=1S/C20H30O4/c1-6-15(17(21)19(2,3)23)9-7-8-14-10-12-16(13-11-14)18(22)20(4,5)24/h10-13,15,23-24H,6-9H2,1-5H3
InChIKeyKDJXFKLNPVDIAP-UHFFFAOYSA-N
XLogP3.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid
CID 21191564
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
2-ethyl-7-(4-methylphenyl)heptanoic acid
CID 67371360
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one?
The IUPAC name of 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one (CID 118389519) is 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one.
What is the SMILES notation for 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one?
The canonical SMILES for 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one is CCC(CCCc1ccc(C(=O)C(C)(C)O)cc1)C(=O)C(C)(C)O.
What is the InChIKey of 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one?
The InChIKey is KDJXFKLNPVDIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-15(17(21)19(2,3)23)9-7-8-14-10-12-16(13-11-14)18(22)20(4,5)24/h10-13,15,23-24H,6-9H2,1-5H3.
What are the key properties of 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one?
4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one has a molecular weight of 334.46 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one is sourced from PubChem (CID 118389519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).