3-benzylideneoctanoate

C15H19O2- — CID 20981574

IUPAC3-benzylideneoctanoate
SMILESCCCCCC(=Cc1ccccc1)CC(=O)[O-]
InChIInChI=1S/C15H20O2/c1-2-3-5-10-14(12-15(16)17)11-13-8-6-4-7-9-13/h4,6-9,11H,2-3,5,10,12H2,1H3,(H,16,17)/p-1
InChIKeySBKSKVXAXJYKHH-UHFFFAOYSA-M
MW231.32 g/mol
LogP2.79
Rot. Bonds7

About 3-benzylideneoctanoate

3-benzylideneoctanoate (PubChem CID 20981574) has the molecular formula C15H19O2- and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-benzylideneoctanoate.

Molecular Properties

Compound Name3-benzylideneoctanoate
PubChem CID20981574
Molecular FormulaC15H19O2-
Molecular Weight231.32 g/mol
Exact Mass231.14
IUPAC Name3-benzylideneoctanoate
SMILESCCCCCC(=Cc1ccccc1)CC(=O)[O-]
InChIInChI=1S/C15H20O2/c1-2-3-5-10-14(12-15(16)17)11-13-8-6-4-7-9-13/h4,6-9,11H,2-3,5,10,12H2,1H3,(H,16,17)/p-1
InChIKeySBKSKVXAXJYKHH-UHFFFAOYSA-M
XLogP2.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-benzylideneheptyl] acetate
CID 5371723
2-(chloromethyl)oct-1-enylbenzene
CID 69226716
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylideneheptyl butanoate
CID 3018207
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
(2Z)-2-benzylidenehexanoate
CID 21157937
2-(methoxymethyl)dec-1-enylbenzene
CID 173133002
[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
CID 6435835
2-methyl-1-phenyloct-1-en-4-one
CID 71411118
2-benzylideneicosanamide
CID 167436455
(Z)-1-phenyl-2-pyrazol-1-yloct-1-en-3-one
CID 178068014
[(E)-2-fluorohept-1-enyl]benzene
CID 20721098

Frequently Asked Questions

What is the IUPAC name of 3-benzylideneoctanoate?
The IUPAC name of 3-benzylideneoctanoate (CID 20981574) is 3-benzylideneoctanoate.
What is the SMILES notation for 3-benzylideneoctanoate?
The canonical SMILES for 3-benzylideneoctanoate is CCCCCC(=Cc1ccccc1)CC(=O)[O-].
What is the InChIKey of 3-benzylideneoctanoate?
The InChIKey is SBKSKVXAXJYKHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O2/c1-2-3-5-10-14(12-15(16)17)11-13-8-6-4-7-9-13/h4,6-9,11H,2-3,5,10,12H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-benzylideneoctanoate?
3-benzylideneoctanoate has a molecular weight of 231.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylideneoctanoate is sourced from PubChem (CID 20981574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).