2-ethylhexadecanedioic acid

C18H34O4 — CID 88785674

IUPAC2-ethylhexadecanedioic acid
SMILESCCC(CCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H34O4/c1-2-16(18(21)22)14-12-10-8-6-4-3-5-7-9-11-13-15-17(19)20/h16H,2-15H2,1H3,(H,19,20)(H,21,22)
InChIKeyUDRSBFPVYNFWCQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.25
Rot. Bonds16

About 2-ethylhexadecanedioic acid

2-ethylhexadecanedioic acid (PubChem CID 88785674) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-ethylhexadecanedioic acid.

Molecular Properties

Compound Name2-ethylhexadecanedioic acid
PubChem CID88785674
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2-ethylhexadecanedioic acid
SMILESCCC(CCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H34O4/c1-2-16(18(21)22)14-12-10-8-6-4-3-5-7-9-11-13-15-17(19)20/h16H,2-15H2,1H3,(H,19,20)(H,21,22)
InChIKeyUDRSBFPVYNFWCQ-UHFFFAOYSA-N
XLogP5.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.25
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

2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
CID 173429832
henicosane-1,11,21-tricarboxylic acid
CID 12632759
butanoic acid;2-ethyloctanoic acid
CID 87720889
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
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexadecanedioic acid?
The IUPAC name of 2-ethylhexadecanedioic acid (CID 88785674) is 2-ethylhexadecanedioic acid.
What is the SMILES notation for 2-ethylhexadecanedioic acid?
The canonical SMILES for 2-ethylhexadecanedioic acid is CCC(CCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-ethylhexadecanedioic acid?
The InChIKey is UDRSBFPVYNFWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-2-16(18(21)22)14-12-10-8-6-4-3-5-7-9-11-13-15-17(19)20/h16H,2-15H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-ethylhexadecanedioic acid?
2-ethylhexadecanedioic acid has a molecular weight of 314.47 g/mol, XLogP of 5.25, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexadecanedioic acid is sourced from PubChem (CID 88785674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).