5-ethyldecanedioic acid

C12H22O4 — CID 54495296

IUPAC5-ethyldecanedioic acid
SMILESCCC(CCCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C12H22O4/c1-2-10(7-5-9-12(15)16)6-3-4-8-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyXYQBPYXKPLWSGP-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.91
Rot. Bonds10

About 5-ethyldecanedioic acid

5-ethyldecanedioic acid (PubChem CID 54495296) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-ethyldecanedioic acid.

Molecular Properties

Compound Name5-ethyldecanedioic acid
PubChem CID54495296
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name5-ethyldecanedioic acid
SMILESCCC(CCCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C12H22O4/c1-2-10(7-5-9-12(15)16)6-3-4-8-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyXYQBPYXKPLWSGP-UHFFFAOYSA-N
XLogP2.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.91
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
6-ethylnonanoic acid
CID 19689071
9-ethyloctadecanoic acid
CID 11045212
4-ethylicosanedioic acid;dihydrochloride
CID 89462723
7-ethyldodecanoic acid
CID 5282689
9-ethyl-12-methoxy-12-oxododecanoic acid
CID 154345459
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
9-ethyloctadec-12-enoic acid
CID 91579793
15-ethylnonacosanediamide
CID 141183964
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594

Frequently Asked Questions

What is the IUPAC name of 5-ethyldecanedioic acid?
The IUPAC name of 5-ethyldecanedioic acid (CID 54495296) is 5-ethyldecanedioic acid.
What is the SMILES notation for 5-ethyldecanedioic acid?
The canonical SMILES for 5-ethyldecanedioic acid is CCC(CCCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 5-ethyldecanedioic acid?
The InChIKey is XYQBPYXKPLWSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-2-10(7-5-9-12(15)16)6-3-4-8-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-ethyldecanedioic acid?
5-ethyldecanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyldecanedioic acid is sourced from PubChem (CID 54495296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).