3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid

C14H24O2 — CID 14910872

IUPAC3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid
SMILESC=CC(C)(CCC=C(C)C)C(CC)C(=O)O
InChIInChI=1S/C14H24O2/c1-6-12(13(15)16)14(5,7-2)10-8-9-11(3)4/h7,9,12H,2,6,8,10H2,1,3-5H3,(H,15,16)
InChIKeyJGIKQQDUYAXIBR-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.04
Rot. Bonds7

About 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid

3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid (PubChem CID 14910872) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid.

Molecular Properties

Compound Name3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid
PubChem CID14910872
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid
SMILESC=CC(C)(CCC=C(C)C)C(CC)C(=O)O
InChIInChI=1S/C14H24O2/c1-6-12(13(15)16)14(5,7-2)10-8-9-11(3)4/h7,9,12H,2,6,8,10H2,1,3-5H3,(H,15,16)
InChIKeyJGIKQQDUYAXIBR-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
methyl 2-(dimethylamino)-3-ethenyl-3,7-dimethyloct-6-enoate
CID 10706063
(6R,7S)-7-ethenyl-7,11-dimethyldodec-10-en-6-ol
CID 10105646
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
tris(5-ethenyl-5,9-dimethyldec-8-en-4-yl) borate
CID 88759043
3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
4-ethenyl-4,8-dimethylnon-7-en-2-ol
CID 10397794
5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid
CID 173154242
5-ethenyl-3,5,9-trimethyldec-8-enoic acid
CID 87972506
2-ethenyl-1-[4-(1-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-2,6-dimethylhept-5-en-1-ol
CID 11336827
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
CID 175834333

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid?
The IUPAC name of 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid (CID 14910872) is 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid.
What is the SMILES notation for 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid?
The canonical SMILES for 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid is C=CC(C)(CCC=C(C)C)C(CC)C(=O)O.
What is the InChIKey of 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid?
The InChIKey is JGIKQQDUYAXIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-12(13(15)16)14(5,7-2)10-8-9-11(3)4/h7,9,12H,2,6,8,10H2,1,3-5H3,(H,15,16).
What are the key properties of 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid?
3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid has a molecular weight of 224.34 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid is sourced from PubChem (CID 14910872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).