4,4-dibutyldecanedioic acid

C18H34O4 — CID 57224939

IUPAC4,4-dibutyldecanedioic acid
SMILESCCCCC(CCCC)(CCCCCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H34O4/c1-3-5-12-18(13-6-4-2,15-11-17(21)22)14-9-7-8-10-16(19)20/h3-15H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZPRMASSOGWZOHM-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.25
Rot. Bonds15

About 4,4-dibutyldecanedioic acid

4,4-dibutyldecanedioic acid (PubChem CID 57224939) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4,4-dibutyldecanedioic acid.

Molecular Properties

Compound Name4,4-dibutyldecanedioic acid
PubChem CID57224939
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name4,4-dibutyldecanedioic acid
SMILESCCCCC(CCCC)(CCCCCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H34O4/c1-3-5-12-18(13-6-4-2,15-11-17(21)22)14-9-7-8-10-16(19)20/h3-15H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZPRMASSOGWZOHM-UHFFFAOYSA-N
XLogP5.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid
CID 22078130
4-(2-aminoethyl)-4-propyloctanoic acid
CID 146342716
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
docosanoic acid;tetradecane
CID 157248197
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 4,4-dibutyldecanedioic acid?
The IUPAC name of 4,4-dibutyldecanedioic acid (CID 57224939) is 4,4-dibutyldecanedioic acid.
What is the SMILES notation for 4,4-dibutyldecanedioic acid?
The canonical SMILES for 4,4-dibutyldecanedioic acid is CCCCC(CCCC)(CCCCCC(=O)O)CCC(=O)O.
What is the InChIKey of 4,4-dibutyldecanedioic acid?
The InChIKey is ZPRMASSOGWZOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-5-12-18(13-6-4-2,15-11-17(21)22)14-9-7-8-10-16(19)20/h3-15H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4,4-dibutyldecanedioic acid?
4,4-dibutyldecanedioic acid has a molecular weight of 314.47 g/mol, XLogP of 5.25, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibutyldecanedioic acid is sourced from PubChem (CID 57224939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).