6-hexoxy-6-oxohexanoic acid

C12H22O4 — CID 11736369

IUPAC6-hexoxy-6-oxohexanoic acid
SMILESCCCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C12H22O4/c1-2-3-4-7-10-16-12(15)9-6-5-8-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyJAWZFTORYMQYDT-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.75
Rot. Bonds10

About 6-hexoxy-6-oxohexanoic acid

6-hexoxy-6-oxohexanoic acid (PubChem CID 11736369) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 6-hexoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-hexoxy-6-oxohexanoic acid
PubChem CID11736369
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name6-hexoxy-6-oxohexanoic acid
SMILESCCCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C12H22O4/c1-2-3-4-7-10-16-12(15)9-6-5-8-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyJAWZFTORYMQYDT-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexoxy-6-oxohexanoic acid?
The IUPAC name of 6-hexoxy-6-oxohexanoic acid (CID 11736369) is 6-hexoxy-6-oxohexanoic acid.
What is the SMILES notation for 6-hexoxy-6-oxohexanoic acid?
The canonical SMILES for 6-hexoxy-6-oxohexanoic acid is CCCCCCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-hexoxy-6-oxohexanoic acid?
The InChIKey is JAWZFTORYMQYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-2-3-4-7-10-16-12(15)9-6-5-8-11(13)14/h2-10H2,1H3,(H,13,14).
What are the key properties of 6-hexoxy-6-oxohexanoic acid?
6-hexoxy-6-oxohexanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexoxy-6-oxohexanoic acid is sourced from PubChem (CID 11736369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).