4,4-diethyloct-2-enoic acid

C12H22O2 — CID 87994027

IUPAC4,4-diethyloct-2-enoic acid
SMILESCCCCC(C=CC(=O)O)(CC)CC
InChIInChI=1S/C12H22O2/c1-4-7-9-12(5-2,6-3)10-8-11(13)14/h8,10H,4-7,9H2,1-3H3,(H,13,14)
InChIKeyOLXKYJPQVDMLAA-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds7

About 4,4-diethyloct-2-enoic acid

4,4-diethyloct-2-enoic acid (PubChem CID 87994027) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4,4-diethyloct-2-enoic acid.

Molecular Properties

Compound Name4,4-diethyloct-2-enoic acid
PubChem CID87994027
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4,4-diethyloct-2-enoic acid
SMILESCCCCC(C=CC(=O)O)(CC)CC
InChIInChI=1S/C12H22O2/c1-4-7-9-12(5-2,6-3)10-8-11(13)14/h8,10H,4-7,9H2,1-3H3,(H,13,14)
InChIKeyOLXKYJPQVDMLAA-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Nonenoic acid
CID 97730
Nonenoic acid
CID 5312586
(2E)-3-(2,6,6-trimethylcyclohex-1-en-1-yl)prop-2-enoic acid
CID 5383969
cis-2-Nonenoic acid
CID 5282722
cis-11-Methyl-2-dodecenoic acid
CID 11469920
(2E)-4-ethyl-2-octenoic acid
CID 5916286
(E,E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienoic acid
CID 5355027
2-Octenoic acid, 4-ethyl-, (2Z)-
CID 5354605
RO-11-0976
CID 10314319
(E)-11-methyldodec-2-enoic acid
CID 11435803
(2Z,4E,8E)-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienoic acid
CID 44393163
5-Methyl-2-undecenoic acid
CID 5282654

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyloct-2-enoic acid?
The IUPAC name of 4,4-diethyloct-2-enoic acid (CID 87994027) is 4,4-diethyloct-2-enoic acid.
What is the SMILES notation for 4,4-diethyloct-2-enoic acid?
The canonical SMILES for 4,4-diethyloct-2-enoic acid is CCCCC(C=CC(=O)O)(CC)CC.
What is the InChIKey of 4,4-diethyloct-2-enoic acid?
The InChIKey is OLXKYJPQVDMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-9-12(5-2,6-3)10-8-11(13)14/h8,10H,4-7,9H2,1-3H3,(H,13,14).
What are the key properties of 4,4-diethyloct-2-enoic acid?
4,4-diethyloct-2-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyloct-2-enoic acid is sourced from PubChem (CID 87994027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).