5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one

C14H26O2 — CID 11345163

IUPAC5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one
SMILESCCC(=O)CC(C)(C)OC(C)/C=C/C(C)C
InChIInChI=1S/C14H26O2/c1-7-13(15)10-14(5,6)16-12(4)9-8-11(2)3/h8-9,11-12H,7,10H2,1-6H3/b9-8+
InChIKeyOAZAHWLMZMRWMU-CMDGGOBGSA-N
MW226.36 g/mol
LogP3.75
Rot. Bonds7

About 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one

5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one (PubChem CID 11345163) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one.

Molecular Properties

Compound Name5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one
PubChem CID11345163
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one
SMILESCCC(=O)CC(C)(C)OC(C)/C=C/C(C)C
InChIInChI=1S/C14H26O2/c1-7-13(15)10-14(5,6)16-12(4)9-8-11(2)3/h8-9,11-12H,7,10H2,1-6H3/b9-8+
InChIKeyOAZAHWLMZMRWMU-CMDGGOBGSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-methyl-3-[(E)-5-methylhex-3-en-2-yl]oxybutan-1-one
CID 11299400
5-hydroxy-5,6-dimethylheptan-3-one
CID 134924027
5,5-dihydroxyhexan-3-one
CID 57119015
2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
CID 58639758
6-(3,5-dimethylhexan-2-yloxy)-6-methylheptan-3-one
CID 11265341
2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate
CID 91171427
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylhex-3-enoate
CID 139263493
2-methoxy-2-methylpropane;pentan-3-one
CID 87285903
5-amino-5-methylheptan-3-one
CID 21330457
ditert-butyl 2-(4-oxohexan-2-yl)propanedioate
CID 10686746
(E)-4-methyl-N-[2-[2-[2-(2-oxobutoxy)ethoxy]ethoxy]ethyl]pent-2-enamide
CID 138726688
(Z)-2,5,5,8-tetramethylnon-6-en-3-one
CID 130218616

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one?
The IUPAC name of 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one (CID 11345163) is 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one.
What is the SMILES notation for 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one?
The canonical SMILES for 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one is CCC(=O)CC(C)(C)OC(C)/C=C/C(C)C.
What is the InChIKey of 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one?
The InChIKey is OAZAHWLMZMRWMU-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H26O2/c1-7-13(15)10-14(5,6)16-12(4)9-8-11(2)3/h8-9,11-12H,7,10H2,1-6H3/b9-8+.
What are the key properties of 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one?
5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one has a molecular weight of 226.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[(E)-5-methylhex-3-en-2-yl]oxyhexan-3-one is sourced from PubChem (CID 11345163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).