methyl 3-oxooct-5-enoate

C9H14O3 — CID 85255461

IUPACmethyl 3-oxooct-5-enoate
SMILESCCC=CCC(=O)CC(=O)OC
InChIInChI=1S/C9H14O3/c1-3-4-5-6-8(10)7-9(11)12-2/h4-5H,3,6-7H2,1-2H3
InChIKeyGBRRRMLSOFRPST-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About methyl 3-oxooct-5-enoate

methyl 3-oxooct-5-enoate (PubChem CID 85255461) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 3-oxooct-5-enoate.

Molecular Properties

Compound Namemethyl 3-oxooct-5-enoate
PubChem CID85255461
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 3-oxooct-5-enoate
SMILESCCC=CCC(=O)CC(=O)OC
InChIInChI=1S/C9H14O3/c1-3-4-5-6-8(10)7-9(11)12-2/h4-5H,3,6-7H2,1-2H3
InChIKeyGBRRRMLSOFRPST-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-oxonon-6-enoate
CID 54100813
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
methyl 6-methyl-3-oxohept-5-enoate
CID 10749667
tert-butyl hex-3-enoate
CID 147801366
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate
CID 11211384
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (E)-6-oxohept-3-enoate
CID 58421988
methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
pentan-3-yl (E)-hex-3-enoate
CID 20667360

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxooct-5-enoate?
The IUPAC name of methyl 3-oxooct-5-enoate (CID 85255461) is methyl 3-oxooct-5-enoate.
What is the SMILES notation for methyl 3-oxooct-5-enoate?
The canonical SMILES for methyl 3-oxooct-5-enoate is CCC=CCC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxooct-5-enoate?
The InChIKey is GBRRRMLSOFRPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-6-8(10)7-9(11)12-2/h4-5H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-oxooct-5-enoate?
methyl 3-oxooct-5-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxooct-5-enoate is sourced from PubChem (CID 85255461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).