4,5-dibutyl-2-methylnonanoic acid

C18H36O2 — CID 175503696

IUPAC4,5-dibutyl-2-methylnonanoic acid
SMILESCCCCC(CCCC)C(CCCC)CC(C)C(=O)O
InChIInChI=1S/C18H36O2/c1-5-8-11-16(12-9-6-2)17(13-10-7-3)14-15(4)18(19)20/h15-17H,5-14H2,1-4H3,(H,19,20)
InChIKeyIVQHWYDXHXGLJN-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.90
Rot. Bonds13

About 4,5-dibutyl-2-methylnonanoic acid

4,5-dibutyl-2-methylnonanoic acid (PubChem CID 175503696) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 4,5-dibutyl-2-methylnonanoic acid.

Molecular Properties

Compound Name4,5-dibutyl-2-methylnonanoic acid
PubChem CID175503696
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name4,5-dibutyl-2-methylnonanoic acid
SMILESCCCCC(CCCC)C(CCCC)CC(C)C(=O)O
InChIInChI=1S/C18H36O2/c1-5-8-11-16(12-9-6-2)17(13-10-7-3)14-15(4)18(19)20/h15-17H,5-14H2,1-4H3,(H,19,20)
InChIKeyIVQHWYDXHXGLJN-UHFFFAOYSA-N
XLogP5.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dimethyltetradecanoic acid
CID 5282697
calcium;hydride;2-methylhexanoic acid
CID 173227921
(2R,4R,6R,8R,10R)-2,4,6,8,10-pentamethyloctacosanoic acid
CID 52921748
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
2-methylhexanoic acid;2-methylhexan-1-ol
CID 91342233
(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid
CID 52921754
2-methyl-3-tetradecylheptadecanoic acid
CID 176900342
2-(pentan-2-ylamino)hexanoic acid
CID 103231809

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutyl-2-methylnonanoic acid?
The IUPAC name of 4,5-dibutyl-2-methylnonanoic acid (CID 175503696) is 4,5-dibutyl-2-methylnonanoic acid.
What is the SMILES notation for 4,5-dibutyl-2-methylnonanoic acid?
The canonical SMILES for 4,5-dibutyl-2-methylnonanoic acid is CCCCC(CCCC)C(CCCC)CC(C)C(=O)O.
What is the InChIKey of 4,5-dibutyl-2-methylnonanoic acid?
The InChIKey is IVQHWYDXHXGLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-5-8-11-16(12-9-6-2)17(13-10-7-3)14-15(4)18(19)20/h15-17H,5-14H2,1-4H3,(H,19,20).
What are the key properties of 4,5-dibutyl-2-methylnonanoic acid?
4,5-dibutyl-2-methylnonanoic acid has a molecular weight of 284.48 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-2-methylnonanoic acid is sourced from PubChem (CID 175503696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).