methyl (Z)-2-(3-oxobutyl)non-2-enoate

C14H24O3 — CID 135001285

IUPACmethyl (Z)-2-(3-oxobutyl)non-2-enoate
SMILESCCCCCC/C=C(/CCC(C)=O)C(=O)OC
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-9-13(14(16)17-3)11-10-12(2)15/h9H,4-8,10-11H2,1-3H3/b13-9-
InChIKeyNNWWDDYAXXOSDT-LCYFTJDESA-N
MW240.34 g/mol
LogP3.43
Rot. Bonds9

About methyl (Z)-2-(3-oxobutyl)non-2-enoate

methyl (Z)-2-(3-oxobutyl)non-2-enoate (PubChem CID 135001285) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl (Z)-2-(3-oxobutyl)non-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(3-oxobutyl)non-2-enoate
PubChem CID135001285
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl (Z)-2-(3-oxobutyl)non-2-enoate
SMILESCCCCCC/C=C(/CCC(C)=O)C(=O)OC
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-9-13(14(16)17-3)11-10-12(2)15/h9H,4-8,10-11H2,1-3H3/b13-9-
InChIKeyNNWWDDYAXXOSDT-LCYFTJDESA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-(3-oxobutyl)non-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
Methyl 3-oxocyclopent-1-enecarboxylate
CID 11029917
1-Cyclopentene-1-propanoic acid, 5-oxo-, methyl ester
CID 11073810
Methyl 2-methylidene-5-oxohexanoate
CID 12548522
Ethyl 4-acetylcyclopentene-1-carboxylate
CID 10442335
Bgpkpjbheoiqgi-uhfffaoysa-
CID 50936735
Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
ethyl (E)-3-methyl-4-oxonon-2-enoate
CID 154710666
ethyl (2E)-2-(2-oxopropylidene)hexanoate
CID 154711060
3-Butyl-5,5-dimethylfuran-2-one
CID 10535113
diethyl (E)-2-butylbut-2-enedioate
CID 12644238

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(3-oxobutyl)non-2-enoate?
The IUPAC name of methyl (Z)-2-(3-oxobutyl)non-2-enoate (CID 135001285) is methyl (Z)-2-(3-oxobutyl)non-2-enoate.
What is the SMILES notation for methyl (Z)-2-(3-oxobutyl)non-2-enoate?
The canonical SMILES for methyl (Z)-2-(3-oxobutyl)non-2-enoate is CCCCCC/C=C(/CCC(C)=O)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(3-oxobutyl)non-2-enoate?
The InChIKey is NNWWDDYAXXOSDT-LCYFTJDESA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-7-8-9-13(14(16)17-3)11-10-12(2)15/h9H,4-8,10-11H2,1-3H3/b13-9-.
What are the key properties of methyl (Z)-2-(3-oxobutyl)non-2-enoate?
methyl (Z)-2-(3-oxobutyl)non-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(3-oxobutyl)non-2-enoate is sourced from PubChem (CID 135001285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).