2-ethylbutanoic acid;hexadecanoic acid

C22H44O4 — CID 174469732

IUPAC2-ethylbutanoic acid;hexadecanoic acid
SMILESCCC(CC)C(=O)O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C6H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-5(4-2)6(7)8/h2-15H2,1H3,(H,17,18);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyBJDXHRDBOAVPJE-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.06
Rot. Bonds17

About 2-ethylbutanoic acid;hexadecanoic acid

2-ethylbutanoic acid;hexadecanoic acid (PubChem CID 174469732) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-ethylbutanoic acid;hexadecanoic acid.

Molecular Properties

Compound Name2-ethylbutanoic acid;hexadecanoic acid
PubChem CID174469732
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-ethylbutanoic acid;hexadecanoic acid
SMILESCCC(CC)C(=O)O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C6H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-5(4-2)6(7)8/h2-15H2,1H3,(H,17,18);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyBJDXHRDBOAVPJE-UHFFFAOYSA-N
XLogP7.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.06
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

acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
CID 173429832
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-ethylhexadecanedioic acid
CID 88785674
CID 131849704
CID 131849704

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanoic acid;hexadecanoic acid?
The IUPAC name of 2-ethylbutanoic acid;hexadecanoic acid (CID 174469732) is 2-ethylbutanoic acid;hexadecanoic acid.
What is the SMILES notation for 2-ethylbutanoic acid;hexadecanoic acid?
The canonical SMILES for 2-ethylbutanoic acid;hexadecanoic acid is CCC(CC)C(=O)O.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-ethylbutanoic acid;hexadecanoic acid?
The InChIKey is BJDXHRDBOAVPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C6H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-5(4-2)6(7)8/h2-15H2,1H3,(H,17,18);5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-ethylbutanoic acid;hexadecanoic acid?
2-ethylbutanoic acid;hexadecanoic acid has a molecular weight of 372.59 g/mol, XLogP of 7.06, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanoic acid;hexadecanoic acid is sourced from PubChem (CID 174469732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).