[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate

C14H24O2 — CID 139354590

IUPAC[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
SMILESC=C(CC)CCC/C(C)=C/COC(=O)CC
InChIInChI=1S/C14H24O2/c1-5-12(3)8-7-9-13(4)10-11-16-14(15)6-2/h10H,3,5-9,11H2,1-2,4H3/b13-10+
InChIKeyDQVADDIPUPKNGB-JLHYYAGUSA-N
MW224.34 g/mol
LogP4.02
Rot. Bonds8

About [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate

[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate (PubChem CID 139354590) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate.

Molecular Properties

Compound Name[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
PubChem CID139354590
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
SMILESC=C(CC)CCC/C(C)=C/COC(=O)CC
InChIInChI=1S/C14H24O2/c1-5-12(3)8-7-9-13(4)10-11-16-14(15)6-2/h10H,3,5-9,11H2,1-2,4H3/b13-10+
InChIKeyDQVADDIPUPKNGB-JLHYYAGUSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate?
The IUPAC name of [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate (CID 139354590) is [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate.
What is the SMILES notation for [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate?
The canonical SMILES for [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate is C=C(CC)CCC/C(C)=C/COC(=O)CC.
What is the InChIKey of [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate?
The InChIKey is DQVADDIPUPKNGB-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-12(3)8-7-9-13(4)10-11-16-14(15)6-2/h10H,3,5-9,11H2,1-2,4H3/b13-10+.
What are the key properties of [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate?
[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate has a molecular weight of 224.34 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-7-methylidenenon-2-enyl] propanoate is sourced from PubChem (CID 139354590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).