2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid

C11H18O4 — CID 91464497

IUPAC2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
SMILESCC(=CCCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O4/c1-8(10(13)14)6-5-7-9(12)15-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,14)
InChIKeyYIFWQAIEAJYZKC-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.14
Rot. Bonds4

About 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid

2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid (PubChem CID 91464497) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
PubChem CID91464497
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
SMILESCC(=CCCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O4/c1-8(10(13)14)6-5-7-9(12)15-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,14)
InChIKeyYIFWQAIEAJYZKC-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-oxohept-2-enoic acid
CID 85419897
tert-butyl hex-4-enoate
CID 86102608
6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid
CID 66772643
ditert-butyl pentanedioate
CID 3016405
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
tert-butyl 4-methylpent-3-enoate
CID 71382991
hexanedioic acid;2,6,6-trimethylhept-2-enoic acid
CID 88667557
6,6,6-trimethoxy-2-methylhex-2-enoic acid
CID 56999960
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
(2E,6Z)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienoic acid
CID 11615793
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 90742371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid?
The IUPAC name of 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid (CID 91464497) is 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid.
What is the SMILES notation for 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid?
The canonical SMILES for 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid is CC(=CCCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid?
The InChIKey is YIFWQAIEAJYZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(10(13)14)6-5-7-9(12)15-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,14).
What are the key properties of 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid?
2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid is sourced from PubChem (CID 91464497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).