2-ethylhexanoic acid;4-nonoxybenzoic acid

C24H40O5 — CID 68744350

IUPAC2-ethylhexanoic acid;4-nonoxybenzoic acid
SMILESCCCCC(CC)C(=O)O.CCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24O3.C8H16O2/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18;1-3-5-6-7(4-2)8(9)10/h9-12H,2-8,13H2,1H3,(H,17,18);7H,3-6H2,1-2H3,(H,9,10)
InChIKeyJUSSQCWWUKMRCM-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.80
Rot. Bonds15

About 2-ethylhexanoic acid;4-nonoxybenzoic acid

2-ethylhexanoic acid;4-nonoxybenzoic acid (PubChem CID 68744350) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-ethylhexanoic acid;4-nonoxybenzoic acid.

Molecular Properties

Compound Name2-ethylhexanoic acid;4-nonoxybenzoic acid
PubChem CID68744350
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name2-ethylhexanoic acid;4-nonoxybenzoic acid
SMILESCCCCC(CC)C(=O)O.CCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24O3.C8H16O2/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18;1-3-5-6-7(4-2)8(9)10/h9-12H,2-8,13H2,1H3,(H,17,18);7H,3-6H2,1-2H3,(H,9,10)
InChIKeyJUSSQCWWUKMRCM-UHFFFAOYSA-N
XLogP6.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethylhexanoic acid;4-nonoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-octoxybenzoic acid
CID 144740890
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
2-ethyl-5-phenoxypentanoic acid
CID 62936111
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
2-ethylhexanoic acid;hexadecane
CID 174408772
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoic acid;4-nonoxybenzoic acid?
The IUPAC name of 2-ethylhexanoic acid;4-nonoxybenzoic acid (CID 68744350) is 2-ethylhexanoic acid;4-nonoxybenzoic acid.
What is the SMILES notation for 2-ethylhexanoic acid;4-nonoxybenzoic acid?
The canonical SMILES for 2-ethylhexanoic acid;4-nonoxybenzoic acid is CCCCC(CC)C(=O)O.CCCCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 2-ethylhexanoic acid;4-nonoxybenzoic acid?
The InChIKey is JUSSQCWWUKMRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C8H16O2/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18;1-3-5-6-7(4-2)8(9)10/h9-12H,2-8,13H2,1H3,(H,17,18);7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-ethylhexanoic acid;4-nonoxybenzoic acid?
2-ethylhexanoic acid;4-nonoxybenzoic acid has a molecular weight of 408.58 g/mol, XLogP of 6.80, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoic acid;4-nonoxybenzoic acid is sourced from PubChem (CID 68744350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).