2-hexyl-2-propylnonanoic acid

C18H36O2 — CID 25095857

IUPAC2-hexyl-2-propylnonanoic acid
SMILESCCCCCCCC(CCC)(CCCCCC)C(=O)O
InChIInChI=1S/C18H36O2/c1-4-7-9-11-13-16-18(14-6-3,17(19)20)15-12-10-8-5-2/h4-16H2,1-3H3,(H,19,20)
InChIKeyXEDHSHJVRLWASH-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.19
Rot. Bonds14

About 2-hexyl-2-propylnonanoic acid

2-hexyl-2-propylnonanoic acid (PubChem CID 25095857) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-hexyl-2-propylnonanoic acid.

Molecular Properties

Compound Name2-hexyl-2-propylnonanoic acid
PubChem CID25095857
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2-hexyl-2-propylnonanoic acid
SMILESCCCCCCCC(CCC)(CCCCCC)C(=O)O
InChIInChI=1S/C18H36O2/c1-4-7-9-11-13-16-18(14-6-3,17(19)20)15-12-10-8-5-2/h4-16H2,1-3H3,(H,19,20)
InChIKeyXEDHSHJVRLWASH-UHFFFAOYSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-propylnonanoic acid?
The IUPAC name of 2-hexyl-2-propylnonanoic acid (CID 25095857) is 2-hexyl-2-propylnonanoic acid.
What is the SMILES notation for 2-hexyl-2-propylnonanoic acid?
The canonical SMILES for 2-hexyl-2-propylnonanoic acid is CCCCCCCC(CCC)(CCCCCC)C(=O)O.
What is the InChIKey of 2-hexyl-2-propylnonanoic acid?
The InChIKey is XEDHSHJVRLWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-7-9-11-13-16-18(14-6-3,17(19)20)15-12-10-8-5-2/h4-16H2,1-3H3,(H,19,20).
What are the key properties of 2-hexyl-2-propylnonanoic acid?
2-hexyl-2-propylnonanoic acid has a molecular weight of 284.48 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-propylnonanoic acid is sourced from PubChem (CID 25095857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).