2-butyl-3-octylbut-2-enedioic acid

C16H28O4 — CID 54144234

IUPAC2-butyl-3-octylbut-2-enedioic acid
SMILESCCCCCCCCC(C(=O)O)=C(CCCC)C(=O)O
InChIInChI=1S/C16H28O4/c1-3-5-7-8-9-10-12-14(16(19)20)13(15(17)18)11-6-4-2/h3-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyODFMIBAPKUWELZ-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.39
Rot. Bonds12

About 2-butyl-3-octylbut-2-enedioic acid

2-butyl-3-octylbut-2-enedioic acid (PubChem CID 54144234) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-butyl-3-octylbut-2-enedioic acid.

Molecular Properties

Compound Name2-butyl-3-octylbut-2-enedioic acid
PubChem CID54144234
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-butyl-3-octylbut-2-enedioic acid
SMILESCCCCCCCCC(C(=O)O)=C(CCCC)C(=O)O
InChIInChI=1S/C16H28O4/c1-3-5-7-8-9-10-12-14(16(19)20)13(15(17)18)11-6-4-2/h3-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyODFMIBAPKUWELZ-UHFFFAOYSA-N
XLogP4.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
CID 91216022
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
CID 173462339
(2Z)-2-(1-hydroxyethylidene)hexanoic acid
CID 54715870

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-octylbut-2-enedioic acid?
The IUPAC name of 2-butyl-3-octylbut-2-enedioic acid (CID 54144234) is 2-butyl-3-octylbut-2-enedioic acid.
What is the SMILES notation for 2-butyl-3-octylbut-2-enedioic acid?
The canonical SMILES for 2-butyl-3-octylbut-2-enedioic acid is CCCCCCCCC(C(=O)O)=C(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-3-octylbut-2-enedioic acid?
The InChIKey is ODFMIBAPKUWELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-7-8-9-10-12-14(16(19)20)13(15(17)18)11-6-4-2/h3-12H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-butyl-3-octylbut-2-enedioic acid?
2-butyl-3-octylbut-2-enedioic acid has a molecular weight of 284.40 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-octylbut-2-enedioic acid is sourced from PubChem (CID 54144234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).