4-ethylicosanedioic acid;dihydrochloride

C22H44Cl2O4 — CID 89462723

IUPAC4-ethylicosanedioic acid;dihydrochloride
SMILESCCC(CCCCCCCCCCCCCCCC(=O)O)CCC(=O)O.Cl.Cl
InChIInChI=1S/C22H42O4.2ClH/c1-2-20(18-19-22(25)26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21(23)24;;/h20H,2-19H2,1H3,(H,23,24)(H,25,26);2*1H
InChIKeyAQIXMPHEZKVVTO-UHFFFAOYSA-N
MW443.50 g/mol
LogP7.66
Rot. Bonds20

About 4-ethylicosanedioic acid;dihydrochloride

4-ethylicosanedioic acid;dihydrochloride (PubChem CID 89462723) has the molecular formula C22H44Cl2O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-ethylicosanedioic acid;dihydrochloride.

Molecular Properties

Compound Name4-ethylicosanedioic acid;dihydrochloride
PubChem CID89462723
Molecular FormulaC22H44Cl2O4
Molecular Weight443.50 g/mol
Exact Mass442.26
IUPAC Name4-ethylicosanedioic acid;dihydrochloride
SMILESCCC(CCCCCCCCCCCCCCCC(=O)O)CCC(=O)O.Cl.Cl
InChIInChI=1S/C22H42O4.2ClH/c1-2-20(18-19-22(25)26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21(23)24;;/h20H,2-19H2,1H3,(H,23,24)(H,25,26);2*1H
InChIKeyAQIXMPHEZKVVTO-UHFFFAOYSA-N
XLogP7.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 57.66
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

azane;7-ethyloctadecanedioic acid
CID 173365453
5-ethyldecanedioic acid
CID 54495296
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
6-ethylnonanoic acid
CID 19689071
9-ethyl-12-methoxy-12-oxododecanoic acid
CID 154345459
23-pentylpentatetracontanedioic acid
CID 141048477
4-decyl-11-pentylnonadecanoic acid
CID 57279723
10-hexyloctadecanoic acid
CID 91174619
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
15-ethylnonacosanediamide
CID 141183964
4-ethyldecanoic acid;triethoxysilane
CID 175072364

Frequently Asked Questions

What is the IUPAC name of 4-ethylicosanedioic acid;dihydrochloride?
The IUPAC name of 4-ethylicosanedioic acid;dihydrochloride (CID 89462723) is 4-ethylicosanedioic acid;dihydrochloride.
What is the SMILES notation for 4-ethylicosanedioic acid;dihydrochloride?
The canonical SMILES for 4-ethylicosanedioic acid;dihydrochloride is CCC(CCCCCCCCCCCCCCCC(=O)O)CCC(=O)O.Cl.Cl.
What is the InChIKey of 4-ethylicosanedioic acid;dihydrochloride?
The InChIKey is AQIXMPHEZKVVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4.2ClH/c1-2-20(18-19-22(25)26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21(23)24;;/h20H,2-19H2,1H3,(H,23,24)(H,25,26);2*1H.
What are the key properties of 4-ethylicosanedioic acid;dihydrochloride?
4-ethylicosanedioic acid;dihydrochloride has a molecular weight of 443.50 g/mol, XLogP of 7.66, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylicosanedioic acid;dihydrochloride is sourced from PubChem (CID 89462723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).