(E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate

C11H15O5- — CID 22024001

IUPAC(E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate
SMILESCC(=O)CC(=O)OCCC/C=C(\C)C(=O)[O-]
InChIInChI=1S/C11H16O5/c1-8(11(14)15)5-3-4-6-16-10(13)7-9(2)12/h5H,3-4,6-7H2,1-2H3,(H,14,15)/p-1/b8-5+
InChIKeySNOVTVFLPHLLOI-VMPITWQZSA-M
MW227.24 g/mol
LogP-0.01
Rot. Bonds7

About (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate

(E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate (PubChem CID 22024001) has the molecular formula C11H15O5- and a molecular weight of 227.24 g/mol. Its IUPAC name is (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate.

Molecular Properties

Compound Name(E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate
PubChem CID22024001
Molecular FormulaC11H15O5-
Molecular Weight227.24 g/mol
Exact Mass227.09
IUPAC Name(E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate
SMILESCC(=O)CC(=O)OCCC/C=C(\C)C(=O)[O-]
InChIInChI=1S/C11H16O5/c1-8(11(14)15)5-3-4-6-16-10(13)7-9(2)12/h5H,3-4,6-7H2,1-2H3,(H,14,15)/p-1/b8-5+
InChIKeySNOVTVFLPHLLOI-VMPITWQZSA-M
XLogP-0.01
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
3-chloropropyl 3-oxobutanoate
CID 10511540
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
pent-3-enyl 3-oxobutanoate
CID 54469402
CID 157257666
CID 157257666
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate?
The IUPAC name of (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate (CID 22024001) is (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate.
What is the SMILES notation for (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate?
The canonical SMILES for (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate is CC(=O)CC(=O)OCCC/C=C(\C)C(=O)[O-].
What is the InChIKey of (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate?
The InChIKey is SNOVTVFLPHLLOI-VMPITWQZSA-M. The full InChI is InChI=1S/C11H16O5/c1-8(11(14)15)5-3-4-6-16-10(13)7-9(2)12/h5H,3-4,6-7H2,1-2H3,(H,14,15)/p-1/b8-5+.
What are the key properties of (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate?
(E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate has a molecular weight of 227.24 g/mol, XLogP of -0.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate is sourced from PubChem (CID 22024001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).