methyl 4-(3-methoxyphenyl)-5-oxohexanoate

C14H18O4 — CID 11770832

IUPACmethyl 4-(3-methoxyphenyl)-5-oxohexanoate
SMILESCOC(=O)CCC(C(C)=O)c1cccc(OC)c1
InChIInChI=1S/C14H18O4/c1-10(15)13(7-8-14(16)18-3)11-5-4-6-12(9-11)17-2/h4-6,9,13H,7-8H2,1-3H3
InChIKeyYHXUANZYICHHNQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.32
Rot. Bonds6

About methyl 4-(3-methoxyphenyl)-5-oxohexanoate

methyl 4-(3-methoxyphenyl)-5-oxohexanoate (PubChem CID 11770832) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-(3-methoxyphenyl)-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-(3-methoxyphenyl)-5-oxohexanoate
PubChem CID11770832
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-(3-methoxyphenyl)-5-oxohexanoate
SMILESCOC(=O)CCC(C(C)=O)c1cccc(OC)c1
InChIInChI=1S/C14H18O4/c1-10(15)13(7-8-14(16)18-3)11-5-4-6-12(9-11)17-2/h4-6,9,13H,7-8H2,1-3H3
InChIKeyYHXUANZYICHHNQ-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate
CID 19885437
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532
5-(3-methoxyphenyl)hexan-2-one
CID 83928904
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]propanoate
CID 78966550
4-(3-methoxyphenyl)-3-methyloctane-2,5-dione
CID 70564422
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
CID 117243551
(5S)-5-(3-methoxyphenyl)undecan-6-one
CID 124675003
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
4-amino-N-cyclopropyl-2-(3-methoxyphenyl)butanamide
CID 112515974

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxyphenyl)-5-oxohexanoate?
The IUPAC name of methyl 4-(3-methoxyphenyl)-5-oxohexanoate (CID 11770832) is methyl 4-(3-methoxyphenyl)-5-oxohexanoate.
What is the SMILES notation for methyl 4-(3-methoxyphenyl)-5-oxohexanoate?
The canonical SMILES for methyl 4-(3-methoxyphenyl)-5-oxohexanoate is COC(=O)CCC(C(C)=O)c1cccc(OC)c1.
What is the InChIKey of methyl 4-(3-methoxyphenyl)-5-oxohexanoate?
The InChIKey is YHXUANZYICHHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(15)13(7-8-14(16)18-3)11-5-4-6-12(9-11)17-2/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of methyl 4-(3-methoxyphenyl)-5-oxohexanoate?
methyl 4-(3-methoxyphenyl)-5-oxohexanoate has a molecular weight of 250.29 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxyphenyl)-5-oxohexanoate is sourced from PubChem (CID 11770832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).