2-butyl-3,7-dimethylocta-2,6-dienoic acid

C14H24O2 — CID 90775093

IUPAC2-butyl-3,7-dimethylocta-2,6-dienoic acid
SMILESCCCCC(C(=O)O)=C(C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-5-6-10-13(14(15)16)12(4)9-7-8-11(2)3/h8H,5-7,9-10H2,1-4H3,(H,15,16)
InChIKeyISAFGQSXXFYHRD-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.32
Rot. Bonds7

About 2-butyl-3,7-dimethylocta-2,6-dienoic acid

2-butyl-3,7-dimethylocta-2,6-dienoic acid (PubChem CID 90775093) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-butyl-3,7-dimethylocta-2,6-dienoic acid.

Molecular Properties

Compound Name2-butyl-3,7-dimethylocta-2,6-dienoic acid
PubChem CID90775093
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-butyl-3,7-dimethylocta-2,6-dienoic acid
SMILESCCCCC(C(=O)O)=C(C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-5-6-10-13(14(15)16)12(4)9-7-8-11(2)3/h8H,5-7,9-10H2,1-4H3,(H,15,16)
InChIKeyISAFGQSXXFYHRD-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 173450762
(2Z)-2-(1-hydroxyethylidene)hexanoic acid
CID 54715870
(2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid
CID 87129481
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid
CID 87129482
2-butan-2-ylideneoctanoic acid
CID 173391437
(3Z)-3-(1-hydroxyethylidene)heptan-2-one;(2Z)-2-(1-hydroxyethylidene)hexanoic acid;oxovanadium
CID 54715869
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
carbonic acid;2,3-dimethylhept-2-ene
CID 159232241
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
(7R)-6,6,7,11-tetramethyldodec-10-en-5-one
CID 87515653

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,7-dimethylocta-2,6-dienoic acid?
The IUPAC name of 2-butyl-3,7-dimethylocta-2,6-dienoic acid (CID 90775093) is 2-butyl-3,7-dimethylocta-2,6-dienoic acid.
What is the SMILES notation for 2-butyl-3,7-dimethylocta-2,6-dienoic acid?
The canonical SMILES for 2-butyl-3,7-dimethylocta-2,6-dienoic acid is CCCCC(C(=O)O)=C(C)CCC=C(C)C.
What is the InChIKey of 2-butyl-3,7-dimethylocta-2,6-dienoic acid?
The InChIKey is ISAFGQSXXFYHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-6-10-13(14(15)16)12(4)9-7-8-11(2)3/h8H,5-7,9-10H2,1-4H3,(H,15,16).
What are the key properties of 2-butyl-3,7-dimethylocta-2,6-dienoic acid?
2-butyl-3,7-dimethylocta-2,6-dienoic acid has a molecular weight of 224.34 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,7-dimethylocta-2,6-dienoic acid is sourced from PubChem (CID 90775093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).