3-butyl-2,2-dioctyldecanedioic acid

C30H58O4 — CID 91189239

IUPAC3-butyl-2,2-dioctyldecanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(CCCC)CCCCCCC(=O)O
InChIInChI=1S/C30H58O4/c1-4-7-10-12-16-20-25-30(29(33)34,26-21-17-13-11-8-5-2)27(22-9-6-3)23-18-14-15-19-24-28(31)32/h27H,4-26H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyNJCOLGHECWXLDI-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.79
Rot. Bonds26

About 3-butyl-2,2-dioctyldecanedioic acid

3-butyl-2,2-dioctyldecanedioic acid (PubChem CID 91189239) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 3-butyl-2,2-dioctyldecanedioic acid.

Molecular Properties

Compound Name3-butyl-2,2-dioctyldecanedioic acid
PubChem CID91189239
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name3-butyl-2,2-dioctyldecanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(CCCC)CCCCCCC(=O)O
InChIInChI=1S/C30H58O4/c1-4-7-10-12-16-20-25-30(29(33)34,26-21-17-13-11-8-5-2)27(22-9-6-3)23-18-14-15-19-24-28(31)32/h27H,4-26H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyNJCOLGHECWXLDI-UHFFFAOYSA-N
XLogP9.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.79
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

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2,3-dibutyl-2-ethylhexadecanedioic acid
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2,3-dibutyl-2-ethyldodecanoic acid
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15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
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3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
erbium;tris(octadecanoic acid)
CID 141163787
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
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2,2-didodecyl-3-nonylpentadecanamide
CID 175756263
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,2-dioctyldecanedioic acid?
The IUPAC name of 3-butyl-2,2-dioctyldecanedioic acid (CID 91189239) is 3-butyl-2,2-dioctyldecanedioic acid.
What is the SMILES notation for 3-butyl-2,2-dioctyldecanedioic acid?
The canonical SMILES for 3-butyl-2,2-dioctyldecanedioic acid is CCCCCCCCC(CCCCCCCC)(C(=O)O)C(CCCC)CCCCCCC(=O)O.
What is the InChIKey of 3-butyl-2,2-dioctyldecanedioic acid?
The InChIKey is NJCOLGHECWXLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-4-7-10-12-16-20-25-30(29(33)34,26-21-17-13-11-8-5-2)27(22-9-6-3)23-18-14-15-19-24-28(31)32/h27H,4-26H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 3-butyl-2,2-dioctyldecanedioic acid?
3-butyl-2,2-dioctyldecanedioic acid has a molecular weight of 482.79 g/mol, XLogP of 9.79, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,2-dioctyldecanedioic acid is sourced from PubChem (CID 91189239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).