2,7-dimethoxyoctanedioic acid

C10H18O6 — CID 22717305

IUPAC2,7-dimethoxyoctanedioic acid
SMILESCOC(CCCCC(OC)C(=O)O)C(=O)O
InChIInChI=1S/C10H18O6/c1-15-7(9(11)12)5-3-4-6-8(16-2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyTXBOBWRXSQSKOR-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.75
Rot. Bonds9

About 2,7-dimethoxyoctanedioic acid

2,7-dimethoxyoctanedioic acid (PubChem CID 22717305) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2,7-dimethoxyoctanedioic acid.

Molecular Properties

Compound Name2,7-dimethoxyoctanedioic acid
PubChem CID22717305
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name2,7-dimethoxyoctanedioic acid
SMILESCOC(CCCCC(OC)C(=O)O)C(=O)O
InChIInChI=1S/C10H18O6/c1-15-7(9(11)12)5-3-4-6-8(16-2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyTXBOBWRXSQSKOR-UHFFFAOYSA-N
XLogP0.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-methoxypentacosanoic acid
CID 10476799
(2S)-2-methoxyhexanoic acid
CID 129373931
5-amino-2-methoxypentanoic acid;hydrochloride
CID 160515650
2-methoxy-5-methylsulfanylpentanoic acid
CID 103090629
(2R)-4-amino-2-methoxybutanoic acid
CID 124508923
(2S)-2-methoxy-5-methylhexanoic acid
CID 158935693
(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
(2R)-3-hydroxy-2-methoxypropanoic acid
CID 20849197
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxyoctanedioic acid?
The IUPAC name of 2,7-dimethoxyoctanedioic acid (CID 22717305) is 2,7-dimethoxyoctanedioic acid.
What is the SMILES notation for 2,7-dimethoxyoctanedioic acid?
The canonical SMILES for 2,7-dimethoxyoctanedioic acid is COC(CCCCC(OC)C(=O)O)C(=O)O.
What is the InChIKey of 2,7-dimethoxyoctanedioic acid?
The InChIKey is TXBOBWRXSQSKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-15-7(9(11)12)5-3-4-6-8(16-2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,7-dimethoxyoctanedioic acid?
2,7-dimethoxyoctanedioic acid has a molecular weight of 234.25 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxyoctanedioic acid is sourced from PubChem (CID 22717305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).