ethyl 4-methoxy-5-methyl-3-oxohexanoate

C10H18O4 — CID 116728028

IUPACethyl 4-methoxy-5-methyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C(OC)C(C)C
InChIInChI=1S/C10H18O4/c1-5-14-9(12)6-8(11)10(13-4)7(2)3/h7,10H,5-6H2,1-4H3
InChIKeyUZRUDKSQUJQPKC-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.18
Rot. Bonds6

About ethyl 4-methoxy-5-methyl-3-oxohexanoate

ethyl 4-methoxy-5-methyl-3-oxohexanoate (PubChem CID 116728028) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl 4-methoxy-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-methoxy-5-methyl-3-oxohexanoate
PubChem CID116728028
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl 4-methoxy-5-methyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C(OC)C(C)C
InChIInChI=1S/C10H18O4/c1-5-14-9(12)6-8(11)10(13-4)7(2)3/h7,10H,5-6H2,1-4H3
InChIKeyUZRUDKSQUJQPKC-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
4-methoxy-5-methyl-3-oxohexanoic acid
CID 134207966
4-methoxy-5-methylhexan-3-one
CID 83225971
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
CID 118525431
CID 118525431
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 5-methoxy-3-oxohexanoate
CID 58193892
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;3-methylpentane
CID 174912983

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-5-methyl-3-oxohexanoate?
The IUPAC name of ethyl 4-methoxy-5-methyl-3-oxohexanoate (CID 116728028) is ethyl 4-methoxy-5-methyl-3-oxohexanoate.
What is the SMILES notation for ethyl 4-methoxy-5-methyl-3-oxohexanoate?
The canonical SMILES for ethyl 4-methoxy-5-methyl-3-oxohexanoate is CCOC(=O)CC(=O)C(OC)C(C)C.
What is the InChIKey of ethyl 4-methoxy-5-methyl-3-oxohexanoate?
The InChIKey is UZRUDKSQUJQPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-14-9(12)6-8(11)10(13-4)7(2)3/h7,10H,5-6H2,1-4H3.
What are the key properties of ethyl 4-methoxy-5-methyl-3-oxohexanoate?
ethyl 4-methoxy-5-methyl-3-oxohexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-5-methyl-3-oxohexanoate is sourced from PubChem (CID 116728028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).