6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid

C11H18O4 — CID 58764884

IUPAC6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid
SMILESCOC(=O)C(C)(C)C=C(C)C(C)C(=O)O
InChIInChI=1S/C11H18O4/c1-7(8(2)9(12)13)6-11(3,4)10(14)15-5/h6,8H,1-5H3,(H,12,13)
InChIKeyYLVHANRURPKQAI-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.85
Rot. Bonds4

About 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid

6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid (PubChem CID 58764884) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid.

Molecular Properties

Compound Name6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid
PubChem CID58764884
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid
SMILESCOC(=O)C(C)(C)C=C(C)C(C)C(=O)O
InChIInChI=1S/C11H18O4/c1-7(8(2)9(12)13)6-11(3,4)10(14)15-5/h6,8H,1-5H3,(H,12,13)
InChIKeyYLVHANRURPKQAI-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid?
The IUPAC name of 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid (CID 58764884) is 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid.
What is the SMILES notation for 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid?
The canonical SMILES for 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid is COC(=O)C(C)(C)C=C(C)C(C)C(=O)O.
What is the InChIKey of 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid?
The InChIKey is YLVHANRURPKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(8(2)9(12)13)6-11(3,4)10(14)15-5/h6,8H,1-5H3,(H,12,13).
What are the key properties of 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid?
6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid is sourced from PubChem (CID 58764884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).