methyl 3-oxonon-6-enoate

C10H16O3 — CID 54100813

IUPACmethyl 3-oxonon-6-enoate
SMILESCCC=CCCC(=O)CC(=O)OC
InChIInChI=1S/C10H16O3/c1-3-4-5-6-7-9(11)8-10(12)13-2/h4-5H,3,6-8H2,1-2H3
InChIKeyNAJKWSCVJAFHAO-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About methyl 3-oxonon-6-enoate

methyl 3-oxonon-6-enoate (PubChem CID 54100813) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 3-oxonon-6-enoate.

Molecular Properties

Compound Namemethyl 3-oxonon-6-enoate
PubChem CID54100813
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 3-oxonon-6-enoate
SMILESCCC=CCCC(=O)CC(=O)OC
InChIInChI=1S/C10H16O3/c1-3-4-5-6-7-9(11)8-10(12)13-2/h4-5H,3,6-8H2,1-2H3
InChIKeyNAJKWSCVJAFHAO-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
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 (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl 3-oxooct-5-enoate
CID 85255461
methyl 11-methyl-3-oxododec-6-enoate
CID 71389368
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl (Z)-octadec-15-enoate
CID 12963319
[(E)-hept-4-enoyl] (E)-hept-4-enoate
CID 22081122
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
4-oxodec-7-enal
CID 3016242
methyl (Z)-oct-4-enoate
CID 5352774
methyl dodeca-6,9-dienoate
CID 123311078
(6E,9E,12E,15E,18E,21Z)-tetracosa-6,9,12,15,18,21-hexaen-3-one
CID 90126203
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxonon-6-enoate?
The IUPAC name of methyl 3-oxonon-6-enoate (CID 54100813) is methyl 3-oxonon-6-enoate.
What is the SMILES notation for methyl 3-oxonon-6-enoate?
The canonical SMILES for methyl 3-oxonon-6-enoate is CCC=CCCC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxonon-6-enoate?
The InChIKey is NAJKWSCVJAFHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-4-5-6-7-9(11)8-10(12)13-2/h4-5H,3,6-8H2,1-2H3.
What are the key properties of methyl 3-oxonon-6-enoate?
methyl 3-oxonon-6-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxonon-6-enoate is sourced from PubChem (CID 54100813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).