2-methylbuta-1,3-diene;octanoic acid

C13H24O2 — CID 87329143

IUPAC2-methylbuta-1,3-diene;octanoic acid
SMILESC=CC(=C)C.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C5H8/c1-2-3-4-5-6-7-8(9)10;1-4-5(2)3/h2-7H2,1H3,(H,9,10);4H,1-2H2,3H3
InChIKeyZEULYUHXGABWOW-UHFFFAOYSA-N
MW212.33 g/mol
LogP4.18
Rot. Bonds7

About 2-methylbuta-1,3-diene;octanoic acid

2-methylbuta-1,3-diene;octanoic acid (PubChem CID 87329143) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;octanoic acid.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;octanoic acid
PubChem CID87329143
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-methylbuta-1,3-diene;octanoic acid
SMILESC=CC(=C)C.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C5H8/c1-2-3-4-5-6-7-8(9)10;1-4-5(2)3/h2-7H2,1H3,(H,9,10);4H,1-2H2,3H3
InChIKeyZEULYUHXGABWOW-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108
ethenol;octadecanoic acid
CID 87216470
dizinc bis(octadecanoic acid)
CID 175692946
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105
ethenylsilane;tetradecanoic acid
CID 158229930
ethenylsilane;tris(tetradecanoic acid)
CID 160771132
ethenylsilane;tris(octadecanoic acid)
CID 159903222
decanoic acid;propan-2-one
CID 158596023
ethene;bis(octadecanoic acid)
CID 158437449
acetic acid;decanoic acid
CID 159015360
zinc;hexadecanoic acid;oxygen(2-)
CID 161292069

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;octanoic acid?
The IUPAC name of 2-methylbuta-1,3-diene;octanoic acid (CID 87329143) is 2-methylbuta-1,3-diene;octanoic acid.
What is the SMILES notation for 2-methylbuta-1,3-diene;octanoic acid?
The canonical SMILES for 2-methylbuta-1,3-diene;octanoic acid is C=CC(=C)C.CCCCCCCC(=O)O.
What is the InChIKey of 2-methylbuta-1,3-diene;octanoic acid?
The InChIKey is ZEULYUHXGABWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C5H8/c1-2-3-4-5-6-7-8(9)10;1-4-5(2)3/h2-7H2,1H3,(H,9,10);4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;octanoic acid?
2-methylbuta-1,3-diene;octanoic acid has a molecular weight of 212.33 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;octanoic acid is sourced from PubChem (CID 87329143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).