methyl (3S)-3-ethyl-2-oxohex-5-enoate

C9H14O3 — CID 25023462

IUPACmethyl (3S)-3-ethyl-2-oxohex-5-enoate
SMILESC=CCC(CC)C(=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-6-7(5-2)8(10)9(11)12-3/h4,7H,1,5-6H2,2-3H3
InChIKeyHHDJCXZSAPHMNN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds5

About methyl (3S)-3-ethyl-2-oxohex-5-enoate

methyl (3S)-3-ethyl-2-oxohex-5-enoate (PubChem CID 25023462) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (3S)-3-ethyl-2-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-ethyl-2-oxohex-5-enoate
PubChem CID25023462
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (3S)-3-ethyl-2-oxohex-5-enoate
SMILESC=CCC(CC)C(=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-6-7(5-2)8(10)9(11)12-3/h4,7H,1,5-6H2,2-3H3
InChIKeyHHDJCXZSAPHMNN-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-oxohex-5-enoate
CID 15552591
Ethyl 2-oxohex-5-enoate
CID 10920753
Methyl 3-methylhex-5-enoate
CID 12589767
methyl (3R)-3-methyl-5-hexenoate
CID 25023467
propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate
CID 11183034
Dimethyl 2-oxo-3-prop-2-enylbutanedioate
CID 15656047
Propan-2-yl 3-methyl-2-oxohex-5-enoate
CID 16681162
propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate
CID 25229026
propan-2-yl (3S,4R)-3,4-dimethyl-2-oxohex-5-enoate
CID 49858239
Methyl 3,4,4-trimethyl-2-oxohex-5-enoate
CID 85820129
cis-methyl (2R,3S)-2,3-bis(ethenyl)cyclopropane-1-carboxylate
CID 102145093
methyl (3S)-3,5-dimethyl-2-oxohex-5-enoate
CID 134941371

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-ethyl-2-oxohex-5-enoate?
The IUPAC name of methyl (3S)-3-ethyl-2-oxohex-5-enoate (CID 25023462) is methyl (3S)-3-ethyl-2-oxohex-5-enoate.
What is the SMILES notation for methyl (3S)-3-ethyl-2-oxohex-5-enoate?
The canonical SMILES for methyl (3S)-3-ethyl-2-oxohex-5-enoate is C=CCC(CC)C(=O)C(=O)OC.
What is the InChIKey of methyl (3S)-3-ethyl-2-oxohex-5-enoate?
The InChIKey is HHDJCXZSAPHMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-7(5-2)8(10)9(11)12-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of methyl (3S)-3-ethyl-2-oxohex-5-enoate?
methyl (3S)-3-ethyl-2-oxohex-5-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-ethyl-2-oxohex-5-enoate is sourced from PubChem (CID 25023462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).