1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one

C16H26O3 — CID 140688066

IUPAC1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one
SMILESC=C(C)CC(=O)C(C)COCC(C)C(=O)CC(=C)C
InChIInChI=1S/C16H26O3/c1-11(2)7-15(17)13(5)9-19-10-14(6)16(18)8-12(3)4/h13-14H,1,3,7-10H2,2,4-6H3
InChIKeyOYBITXQTVQDAFA-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.35
Rot. Bonds10

About 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one

1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one (PubChem CID 140688066) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one.

Molecular Properties

Compound Name1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one
PubChem CID140688066
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one
SMILESC=C(C)CC(=O)C(C)COCC(C)C(=O)CC(=C)C
InChIInChI=1S/C16H26O3/c1-11(2)7-15(17)13(5)9-19-10-14(6)16(18)8-12(3)4/h13-14H,1,3,7-10H2,2,4-6H3
InChIKeyOYBITXQTVQDAFA-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one with MolForge

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Related Compounds

2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913
6-Ethoxy-2,4-dimethylhex-1-en-3-one
CID 22992628
5-Methoxy-2,4-dimethylhex-1-en-3-one
CID 23565616
2-Methyl-5-(3-methylbutoxy)pent-1-en-3-one
CID 90191301
2-Methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one
CID 140688067
2-Methyl-5-(2-methylpropoxy)hex-5-en-3-one
CID 149234302
4,4-Dimethyl-1-(4-methylidenehexoxy)pentan-3-one
CID 157483723
1-Methoxy-5-methylhex-5-en-3-one
CID 79178453
1-(2-Methoxyethoxy)-5-methylhex-5-en-3-one
CID 102927416
6-Methoxy-2,6-dimethylhept-1-en-4-one
CID 103023336
6-Methoxy-2-methylhept-1-en-4-one
CID 104249352
5-Methyl-1-propoxyhex-5-en-3-one
CID 105112574

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one?
The IUPAC name of 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one (CID 140688066) is 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one.
What is the SMILES notation for 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one?
The canonical SMILES for 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one is C=C(C)CC(=O)C(C)COCC(C)C(=O)CC(=C)C.
What is the InChIKey of 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one?
The InChIKey is OYBITXQTVQDAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)7-15(17)13(5)9-19-10-14(6)16(18)8-12(3)4/h13-14H,1,3,7-10H2,2,4-6H3.
What are the key properties of 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one?
1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one has a molecular weight of 266.38 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one is sourced from PubChem (CID 140688066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).