8-methoxy-7,7-dimethyl-8-oxooctanoic acid

C11H20O4 — CID 18673401

IUPAC8-methoxy-7,7-dimethyl-8-oxooctanoic acid
SMILESCOC(=O)C(C)(C)CCCCCC(=O)O
InChIInChI=1S/C11H20O4/c1-11(2,10(14)15-3)8-6-4-5-7-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeyNOTWDMQWUPOWNS-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.22
Rot. Bonds7

About 8-methoxy-7,7-dimethyl-8-oxooctanoic acid

8-methoxy-7,7-dimethyl-8-oxooctanoic acid (PubChem CID 18673401) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 8-methoxy-7,7-dimethyl-8-oxooctanoic acid.

Molecular Properties

Compound Name8-methoxy-7,7-dimethyl-8-oxooctanoic acid
PubChem CID18673401
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name8-methoxy-7,7-dimethyl-8-oxooctanoic acid
SMILESCOC(=O)C(C)(C)CCCCCC(=O)O
InChIInChI=1S/C11H20O4/c1-11(2,10(14)15-3)8-6-4-5-7-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeyNOTWDMQWUPOWNS-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.22
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 8-methoxy-7,7-dimethyl-8-oxooctanoic acid?
The IUPAC name of 8-methoxy-7,7-dimethyl-8-oxooctanoic acid (CID 18673401) is 8-methoxy-7,7-dimethyl-8-oxooctanoic acid.
What is the SMILES notation for 8-methoxy-7,7-dimethyl-8-oxooctanoic acid?
The canonical SMILES for 8-methoxy-7,7-dimethyl-8-oxooctanoic acid is COC(=O)C(C)(C)CCCCCC(=O)O.
What is the InChIKey of 8-methoxy-7,7-dimethyl-8-oxooctanoic acid?
The InChIKey is NOTWDMQWUPOWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-11(2,10(14)15-3)8-6-4-5-7-9(12)13/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 8-methoxy-7,7-dimethyl-8-oxooctanoic acid?
8-methoxy-7,7-dimethyl-8-oxooctanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-7,7-dimethyl-8-oxooctanoic acid is sourced from PubChem (CID 18673401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).