2-ethenylhexanoate

C8H12O2 — CID 135455322

IUPAC2-ethenylhexanoate
SMILESC=C[C+](CCCC)C(=O)[O-]
InChIInChI=1S/C8H12O2/c1-3-5-6-7(4-2)8(9)10/h4H,2-3,5-6H2,1H3
InChIKeyONFXFSACNROWII-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.69
Rot. Bonds5

About 2-ethenylhexanoate

2-ethenylhexanoate (PubChem CID 135455322) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-ethenylhexanoate.

Molecular Properties

Compound Name2-ethenylhexanoate
PubChem CID135455322
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-ethenylhexanoate
SMILESC=C[C+](CCCC)C(=O)[O-]
InChIInChI=1S/C8H12O2/c1-3-5-6-7(4-2)8(9)10/h4H,2-3,5-6H2,1H3
InChIKeyONFXFSACNROWII-UHFFFAOYSA-N
XLogP0.69
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-ethenyl-2-fluorohexanoate
CID 71480630
(2S)-2-methylhept-6-enoic Acid
CID 11018977
Methyl 2-butyl-3-butenoate
CID 12739557
2-Methylhept-6-enoic acid
CID 13128941
a-Vinylhexanoic acid
CID 15355371
2-Ethenyl-2-methylhexanoic acid
CID 15355373
Methyl 2-methylhept-6-enoate
CID 17825070
Methyl 2-ethenylhept-6-enoate
CID 13509916
Methyl 2-ethenyl-5-methylhept-6-enoate
CID 14062849
Methyl (2S)-2-ethenyl-2-ethylhexanoate
CID 71425742
(2R)-2-ethenylhept-6-enoic acid
CID 91757010
Ethyl 2-ethenylhexanoate
CID 13637264

Frequently Asked Questions

What is the IUPAC name of 2-ethenylhexanoate?
The IUPAC name of 2-ethenylhexanoate (CID 135455322) is 2-ethenylhexanoate.
What is the SMILES notation for 2-ethenylhexanoate?
The canonical SMILES for 2-ethenylhexanoate is C=C[C+](CCCC)C(=O)[O-].
What is the InChIKey of 2-ethenylhexanoate?
The InChIKey is ONFXFSACNROWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-6-7(4-2)8(9)10/h4H,2-3,5-6H2,1H3.
What are the key properties of 2-ethenylhexanoate?
2-ethenylhexanoate has a molecular weight of 140.18 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylhexanoate is sourced from PubChem (CID 135455322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).