ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate

C14H18O4 — CID 158022977

IUPACethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cc1cc(C)ccc1O
InChIInChI=1S/C14H18O4/c1-3-18-14(17)7-5-12(15)9-11-8-10(2)4-6-13(11)16/h4,6,8,16H,3,5,7,9H2,1-2H3
InChIKeyOVDGKOBTTPYFGJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.16
Rot. Bonds6

About ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate

ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate (PubChem CID 158022977) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
PubChem CID158022977
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cc1cc(C)ccc1O
InChIInChI=1S/C14H18O4/c1-3-18-14(17)7-5-12(15)9-11-8-10(2)4-6-13(11)16/h4,6,8,16H,3,5,7,9H2,1-2H3
InChIKeyOVDGKOBTTPYFGJ-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate
CID 64990371
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate
CID 114733054
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
methyl 4-amino-5-(2-hydroxy-5-methylphenyl)pentanoate
CID 63322956

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate (CID 158022977) is ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate is CCOC(=O)CCC(=O)Cc1cc(C)ccc1O.
What is the InChIKey of ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate?
The InChIKey is OVDGKOBTTPYFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-14(17)7-5-12(15)9-11-8-10(2)4-6-13(11)16/h4,6,8,16H,3,5,7,9H2,1-2H3.
What are the key properties of ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate?
ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate has a molecular weight of 250.29 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate is sourced from PubChem (CID 158022977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).