2-hexyl-3-(2-oxooctyl)but-2-enedioic acid

C18H30O5 — CID 91216022

IUPAC2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
SMILESCCCCCCC(=O)CC(C(=O)O)=C(CCCCCC)C(=O)O
InChIInChI=1S/C18H30O5/c1-3-5-7-9-11-14(19)13-16(18(22)23)15(17(20)21)12-10-8-6-4-2/h3-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRSWUREMXRVPICR-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.35
Rot. Bonds14

About 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid

2-hexyl-3-(2-oxooctyl)but-2-enedioic acid (PubChem CID 91216022) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
PubChem CID91216022
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
SMILESCCCCCCC(=O)CC(C(=O)O)=C(CCCCCC)C(=O)O
InChIInChI=1S/C18H30O5/c1-3-5-7-9-11-14(19)13-16(18(22)23)15(17(20)21)12-10-8-6-4-2/h3-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRSWUREMXRVPICR-UHFFFAOYSA-N
XLogP4.35
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid
CID 91516284
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
heptacosane-10,12-dione
CID 14235516
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
2,4-dioxodecanoic acid
CID 21475711
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
16,18-dioxoheptacosanoic acid
CID 101056958
(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid
CID 22289156
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid?
The IUPAC name of 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid (CID 91216022) is 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid.
What is the SMILES notation for 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid?
The canonical SMILES for 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid is CCCCCCC(=O)CC(C(=O)O)=C(CCCCCC)C(=O)O.
What is the InChIKey of 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid?
The InChIKey is RSWUREMXRVPICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-5-7-9-11-14(19)13-16(18(22)23)15(17(20)21)12-10-8-6-4-2/h3-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid?
2-hexyl-3-(2-oxooctyl)but-2-enedioic acid has a molecular weight of 326.43 g/mol, XLogP of 4.35, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-(2-oxooctyl)but-2-enedioic acid is sourced from PubChem (CID 91216022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).