4-methylnon-2-en-2-yl propanoate

C13H24O2 — CID 86616919

IUPAC4-methylnon-2-en-2-yl propanoate
SMILESCCCCCC(C)C=C(C)OC(=O)CC
InChIInChI=1S/C13H24O2/c1-5-7-8-9-11(3)10-12(4)15-13(14)6-2/h10-11H,5-9H2,1-4H3
InChIKeyPIYQJFPSGAHWRO-UHFFFAOYSA-N
MW212.33 g/mol
LogP4.06
Rot. Bonds7

About 4-methylnon-2-en-2-yl propanoate

4-methylnon-2-en-2-yl propanoate (PubChem CID 86616919) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-methylnon-2-en-2-yl propanoate.

Molecular Properties

Compound Name4-methylnon-2-en-2-yl propanoate
PubChem CID86616919
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-methylnon-2-en-2-yl propanoate
SMILESCCCCCC(C)C=C(C)OC(=O)CC
InChIInChI=1S/C13H24O2/c1-5-7-8-9-11(3)10-12(4)15-13(14)6-2/h10-11H,5-9H2,1-4H3
InChIKeyPIYQJFPSGAHWRO-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyldec-2-ene
CID 522542
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
(E)-2-acetyl-4-methyltridec-2-enoic acid
CID 134540683
hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460
ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441
propanoyl 2-butylheptanoate
CID 146464284
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
1,1-dibromo-3-methylnon-1-ene
CID 135202124
1-propanoyloxyoctadecyl propanoate
CID 154386000
(7S,8E,11Z,13S)-7,9,11,13-tetramethyloctadeca-8,11-dienoic acid
CID 176732810
(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid
CID 176732801

Frequently Asked Questions

What is the IUPAC name of 4-methylnon-2-en-2-yl propanoate?
The IUPAC name of 4-methylnon-2-en-2-yl propanoate (CID 86616919) is 4-methylnon-2-en-2-yl propanoate.
What is the SMILES notation for 4-methylnon-2-en-2-yl propanoate?
The canonical SMILES for 4-methylnon-2-en-2-yl propanoate is CCCCCC(C)C=C(C)OC(=O)CC.
What is the InChIKey of 4-methylnon-2-en-2-yl propanoate?
The InChIKey is PIYQJFPSGAHWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-7-8-9-11(3)10-12(4)15-13(14)6-2/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-methylnon-2-en-2-yl propanoate?
4-methylnon-2-en-2-yl propanoate has a molecular weight of 212.33 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylnon-2-en-2-yl propanoate is sourced from PubChem (CID 86616919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).