(5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione

C16H26O2 — CID 89057756

IUPAC(5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione
SMILESCC/C(C)=C(/C=C/C(=O)CC(C)=O)C(C)(C)CC
InChIInChI=1S/C16H26O2/c1-7-12(3)15(16(5,6)8-2)10-9-14(18)11-13(4)17/h9-10H,7-8,11H2,1-6H3/b10-9+,15-12-
InChIKeyBHHSYDCNVMRJDZ-ADCBRGLKSA-N
MW250.38 g/mol
LogP4.25
Rot. Bonds7

About (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione

(5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione (PubChem CID 89057756) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione.

Molecular Properties

Compound Name(5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione
PubChem CID89057756
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione
SMILESCC/C(C)=C(/C=C/C(=O)CC(C)=O)C(C)(C)CC
InChIInChI=1S/C16H26O2/c1-7-12(3)15(16(5,6)8-2)10-9-14(18)11-13(4)17/h9-10H,7-8,11H2,1-6H3/b10-9+,15-12-
InChIKeyBHHSYDCNVMRJDZ-ADCBRGLKSA-N
XLogP4.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione?
The IUPAC name of (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione (CID 89057756) is (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione.
What is the SMILES notation for (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione?
The canonical SMILES for (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione is CC/C(C)=C(/C=C/C(=O)CC(C)=O)C(C)(C)CC.
What is the InChIKey of (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione?
The InChIKey is BHHSYDCNVMRJDZ-ADCBRGLKSA-N. The full InChI is InChI=1S/C16H26O2/c1-7-12(3)15(16(5,6)8-2)10-9-14(18)11-13(4)17/h9-10H,7-8,11H2,1-6H3/b10-9+,15-12-.
What are the key properties of (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione?
(5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione has a molecular weight of 250.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-8-methyl-7-(2-methylbutan-2-yl)deca-5,7-diene-2,4-dione is sourced from PubChem (CID 89057756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).