(3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione

C12H16O3 — CID 5373911

IUPAC(3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione
SMILESC/C1=C(\C)C(C)/C(C)=C(/C)C(=O)OC1=O
InChIInChI=1S/C12H16O3/c1-6-7(2)9(4)11(13)15-12(14)10(5)8(6)3/h6H,1-5H3/b9-7-,10-8-
InChIKeySVACDQQOFIQHNE-XOHWUJONSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds

About (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione

(3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione (PubChem CID 5373911) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione.

Molecular Properties

Compound Name(3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione
PubChem CID5373911
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione
SMILESC/C1=C(\C)C(C)/C(C)=C(/C)C(=O)OC1=O
InChIInChI=1S/C12H16O3/c1-6-7(2)9(4)11(13)15-12(14)10(5)8(6)3/h6H,1-5H3/b9-7-,10-8-
InChIKeySVACDQQOFIQHNE-XOHWUJONSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-2,3-dimethylhex-2-enoate
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ethyl (E)-2,3,4-trimethylpent-2-enoate
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ethyl (E)-2,3,4-trimethylhex-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione?
The IUPAC name of (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione (CID 5373911) is (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione.
What is the SMILES notation for (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione?
The canonical SMILES for (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione is C/C1=C(\C)C(C)/C(C)=C(/C)C(=O)OC1=O.
What is the InChIKey of (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione?
The InChIKey is SVACDQQOFIQHNE-XOHWUJONSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-7(2)9(4)11(13)15-12(14)10(5)8(6)3/h6H,1-5H3/b9-7-,10-8-.
What are the key properties of (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione?
(3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione has a molecular weight of 208.26 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3,4,5,6,7-pentamethyl-5H-oxocine-2,8-dione is sourced from PubChem (CID 5373911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).