2-butyl-2-dodecan-5-ylpropanedioic acid

C19H36O4 — CID 156789109

IUPAC2-butyl-2-dodecan-5-ylpropanedioic acid
SMILESCCCCCCCC(CCCC)C(CCCC)(C(=O)O)C(=O)O
InChIInChI=1S/C19H36O4/c1-4-7-10-11-12-14-16(13-8-5-2)19(17(20)21,18(22)23)15-9-6-3/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXJWOEYQYGMVGQC-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.50
Rot. Bonds15

About 2-butyl-2-dodecan-5-ylpropanedioic acid

2-butyl-2-dodecan-5-ylpropanedioic acid (PubChem CID 156789109) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-butyl-2-dodecan-5-ylpropanedioic acid.

Molecular Properties

Compound Name2-butyl-2-dodecan-5-ylpropanedioic acid
PubChem CID156789109
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-butyl-2-dodecan-5-ylpropanedioic acid
SMILESCCCCCCCC(CCCC)C(CCCC)(C(=O)O)C(=O)O
InChIInChI=1S/C19H36O4/c1-4-7-10-11-12-14-16(13-8-5-2)19(17(20)21,18(22)23)15-9-6-3/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXJWOEYQYGMVGQC-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
5,6-dibutyldodecan-5-ol
CID 91807952
barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride
CID 174968789
magnesium;hydride;2-nonyl-2-propan-2-ylpropanedioic acid
CID 174967661
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid
CID 175091630
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2,2,3-tributylheptanethioic S-acid
CID 87744554

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-dodecan-5-ylpropanedioic acid?
The IUPAC name of 2-butyl-2-dodecan-5-ylpropanedioic acid (CID 156789109) is 2-butyl-2-dodecan-5-ylpropanedioic acid.
What is the SMILES notation for 2-butyl-2-dodecan-5-ylpropanedioic acid?
The canonical SMILES for 2-butyl-2-dodecan-5-ylpropanedioic acid is CCCCCCCC(CCCC)C(CCCC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-butyl-2-dodecan-5-ylpropanedioic acid?
The InChIKey is XJWOEYQYGMVGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-7-10-11-12-14-16(13-8-5-2)19(17(20)21,18(22)23)15-9-6-3/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-butyl-2-dodecan-5-ylpropanedioic acid?
2-butyl-2-dodecan-5-ylpropanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-dodecan-5-ylpropanedioic acid is sourced from PubChem (CID 156789109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).