2-but-2-en-2-yloctanoic acid

C12H22O2 — CID 138521263

IUPAC2-but-2-en-2-yloctanoic acid
SMILESCC=C(C)C(CCCCCC)C(=O)O
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-11(12(13)14)10(3)5-2/h5,11H,4,6-9H2,1-3H3,(H,13,14)
InChIKeyMWJIRIBMZWYWSQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds7

About 2-but-2-en-2-yloctanoic acid

2-but-2-en-2-yloctanoic acid (PubChem CID 138521263) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-but-2-en-2-yloctanoic acid.

Molecular Properties

Compound Name2-but-2-en-2-yloctanoic acid
PubChem CID138521263
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-but-2-en-2-yloctanoic acid
SMILESCC=C(C)C(CCCCCC)C(=O)O
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-11(12(13)14)10(3)5-2/h5,11H,4,6-9H2,1-3H3,(H,13,14)
InChIKeyMWJIRIBMZWYWSQ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
(E)-2-butyl-3-methyl-5-oxohex-3-enoic acid
CID 11715353
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-carbamoylhexadecanoic acid
CID 172818471

Frequently Asked Questions

What is the IUPAC name of 2-but-2-en-2-yloctanoic acid?
The IUPAC name of 2-but-2-en-2-yloctanoic acid (CID 138521263) is 2-but-2-en-2-yloctanoic acid.
What is the SMILES notation for 2-but-2-en-2-yloctanoic acid?
The canonical SMILES for 2-but-2-en-2-yloctanoic acid is CC=C(C)C(CCCCCC)C(=O)O.
What is the InChIKey of 2-but-2-en-2-yloctanoic acid?
The InChIKey is MWJIRIBMZWYWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-9-11(12(13)14)10(3)5-2/h5,11H,4,6-9H2,1-3H3,(H,13,14).
What are the key properties of 2-but-2-en-2-yloctanoic acid?
2-but-2-en-2-yloctanoic 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 2-but-2-en-2-yloctanoic acid is sourced from PubChem (CID 138521263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).