2-butan-2-ylideneoctanoic acid

C12H22O2 — CID 173391437

IUPAC2-butan-2-ylideneoctanoic acid
SMILESCCCCCCC(C(=O)O)=C(C)CC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-11(12(13)14)10(3)5-2/h4-9H2,1-3H3,(H,13,14)
InChIKeyAZZPPMJCIYHOLD-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.77
Rot. Bonds7

About 2-butan-2-ylideneoctanoic acid

2-butan-2-ylideneoctanoic acid (PubChem CID 173391437) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-butan-2-ylideneoctanoic acid.

Molecular Properties

Compound Name2-butan-2-ylideneoctanoic acid
PubChem CID173391437
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-butan-2-ylideneoctanoic acid
SMILESCCCCCCC(C(=O)O)=C(C)CC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-11(12(13)14)10(3)5-2/h4-9H2,1-3H3,(H,13,14)
InChIKeyAZZPPMJCIYHOLD-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
(E)-3,4-dimethylicos-3-ene
CID 173263978
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
2,3-diethylnon-2-enoic acid
CID 150517342
8,9-dimethylhexadec-8-ene
CID 140717938

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylideneoctanoic acid?
The IUPAC name of 2-butan-2-ylideneoctanoic acid (CID 173391437) is 2-butan-2-ylideneoctanoic acid.
What is the SMILES notation for 2-butan-2-ylideneoctanoic acid?
The canonical SMILES for 2-butan-2-ylideneoctanoic acid is CCCCCCC(C(=O)O)=C(C)CC.
What is the InChIKey of 2-butan-2-ylideneoctanoic acid?
The InChIKey is AZZPPMJCIYHOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-9-11(12(13)14)10(3)5-2/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-butan-2-ylideneoctanoic acid?
2-butan-2-ylideneoctanoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylideneoctanoic acid is sourced from PubChem (CID 173391437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).