5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate

C16H22O7 — CID 88688042

IUPAC5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate
SMILESC=C(C)C(=O)CC(C)=O.C=CC(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C9H12O5.C7H10O2/c1-3-8(11)13-4-5-14-9(12)6-7(2)10;1-5(2)7(9)4-6(3)8/h3H,1,4-6H2,2H3;1,4H2,2-3H3
InChIKeyPLFCROOJQKUFKQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.35
Rot. Bonds9

About 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate

5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate (PubChem CID 88688042) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate.

Molecular Properties

Compound Name5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate
PubChem CID88688042
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate
SMILESC=C(C)C(=O)CC(C)=O.C=CC(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C9H12O5.C7H10O2/c1-3-8(11)13-4-5-14-9(12)6-7(2)10;1-5(2)7(9)4-6(3)8/h3H,1,4-6H2,2H3;1,4H2,2-3H3
InChIKeyPLFCROOJQKUFKQ-UHFFFAOYSA-N
XLogP1.35
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate?
The IUPAC name of 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate (CID 88688042) is 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate.
What is the SMILES notation for 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate?
The canonical SMILES for 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate is C=C(C)C(=O)CC(C)=O.C=CC(=O)OCCOC(=O)CC(C)=O.
What is the InChIKey of 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate?
The InChIKey is PLFCROOJQKUFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5.C7H10O2/c1-3-8(11)13-4-5-14-9(12)6-7(2)10;1-5(2)7(9)4-6(3)8/h3H,1,4-6H2,2H3;1,4H2,2-3H3.
What are the key properties of 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate?
5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate has a molecular weight of 326.35 g/mol, XLogP of 1.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate is sourced from PubChem (CID 88688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).