7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid

C11H20O4 — CID 18415602

IUPAC7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid
SMILESCOC(=O)C(C)(C)C(C)CCCC(=O)O
InChIInChI=1S/C11H20O4/c1-8(6-5-7-9(12)13)11(2,3)10(14)15-4/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyKKPCNOQDRMGKRN-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds6

About 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid

7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid (PubChem CID 18415602) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid
PubChem CID18415602
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid
SMILESCOC(=O)C(C)(C)C(C)CCCC(=O)O
InChIInChI=1S/C11H20O4/c1-8(6-5-7-9(12)13)11(2,3)10(14)15-4/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyKKPCNOQDRMGKRN-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid?
The IUPAC name of 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid (CID 18415602) is 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid.
What is the SMILES notation for 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid?
The canonical SMILES for 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid is COC(=O)C(C)(C)C(C)CCCC(=O)O.
What is the InChIKey of 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid?
The InChIKey is KKPCNOQDRMGKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(6-5-7-9(12)13)11(2,3)10(14)15-4/h8H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid?
7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5,6,6-trimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 18415602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).