methyl (Z)-2-acetylnon-6-enoate

C12H20O3 — CID 102437787

IUPACmethyl (Z)-2-acetylnon-6-enoate
SMILESCC/C=C\CCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C12H20O3/c1-4-5-6-7-8-9-11(10(2)13)12(14)15-3/h5-6,11H,4,7-9H2,1-3H3/b6-5-
InChIKeySAPVTTUGHBZSRO-WAYWQWQTSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds7

About methyl (Z)-2-acetylnon-6-enoate

methyl (Z)-2-acetylnon-6-enoate (PubChem CID 102437787) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (Z)-2-acetylnon-6-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-acetylnon-6-enoate
PubChem CID102437787
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (Z)-2-acetylnon-6-enoate
SMILESCC/C=C\CCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C12H20O3/c1-4-5-6-7-8-9-11(10(2)13)12(14)15-3/h5-6,11H,4,7-9H2,1-3H3/b6-5-
InChIKeySAPVTTUGHBZSRO-WAYWQWQTSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloctadecanoate
CID 88766742
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
methyl (E)-2-aminododec-6-enoate
CID 175078394
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
CID 11108854
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
tert-butyl (E)-2-methylnon-6-enoate
CID 163879727
methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524
methyl 2-methylhex-3-enoate
CID 544076
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-acetylnon-6-enoate?
The IUPAC name of methyl (Z)-2-acetylnon-6-enoate (CID 102437787) is methyl (Z)-2-acetylnon-6-enoate.
What is the SMILES notation for methyl (Z)-2-acetylnon-6-enoate?
The canonical SMILES for methyl (Z)-2-acetylnon-6-enoate is CC/C=C\CCCC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (Z)-2-acetylnon-6-enoate?
The InChIKey is SAPVTTUGHBZSRO-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-7-8-9-11(10(2)13)12(14)15-3/h5-6,11H,4,7-9H2,1-3H3/b6-5-.
What are the key properties of methyl (Z)-2-acetylnon-6-enoate?
methyl (Z)-2-acetylnon-6-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-acetylnon-6-enoate is sourced from PubChem (CID 102437787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).