ethyl (4S)-4,5-dimethyl-3-oxohexanoate

C10H18O3 — CID 118282267

IUPACethyl (4S)-4,5-dimethyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C10H18O3/c1-5-13-10(12)6-9(11)8(4)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyXYVZGOAUJXKVED-QMMMGPOBSA-N
MW186.25 g/mol
LogP1.80
Rot. Bonds5

About ethyl (4S)-4,5-dimethyl-3-oxohexanoate

ethyl (4S)-4,5-dimethyl-3-oxohexanoate (PubChem CID 118282267) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl (4S)-4,5-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (4S)-4,5-dimethyl-3-oxohexanoate
PubChem CID118282267
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl (4S)-4,5-dimethyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C10H18O3/c1-5-13-10(12)6-9(11)8(4)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyXYVZGOAUJXKVED-QMMMGPOBSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl 4-methoxy-5-methyl-3-oxohexanoate
CID 116728028
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
CID 58957795
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
CID 118525431
CID 118525431
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride
CID 11550442
4,5-dimethyl-3-oxohexanamide
CID 87390570

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4,5-dimethyl-3-oxohexanoate?
The IUPAC name of ethyl (4S)-4,5-dimethyl-3-oxohexanoate (CID 118282267) is ethyl (4S)-4,5-dimethyl-3-oxohexanoate.
What is the SMILES notation for ethyl (4S)-4,5-dimethyl-3-oxohexanoate?
The canonical SMILES for ethyl (4S)-4,5-dimethyl-3-oxohexanoate is CCOC(=O)CC(=O)[C@@H](C)C(C)C.
What is the InChIKey of ethyl (4S)-4,5-dimethyl-3-oxohexanoate?
The InChIKey is XYVZGOAUJXKVED-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-13-10(12)6-9(11)8(4)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of ethyl (4S)-4,5-dimethyl-3-oxohexanoate?
ethyl (4S)-4,5-dimethyl-3-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4,5-dimethyl-3-oxohexanoate is sourced from PubChem (CID 118282267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).