1-methoxy-2,5-dimethylhex-4-en-3-one

C9H16O2 — CID 130028350

IUPAC1-methoxy-2,5-dimethylhex-4-en-3-one
SMILESCOCC(C)C(=O)C=C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)5-9(10)8(3)6-11-4/h5,8H,6H2,1-4H3
InChIKeyWTADETPIVRJCRB-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds4

About 1-methoxy-2,5-dimethylhex-4-en-3-one

1-methoxy-2,5-dimethylhex-4-en-3-one (PubChem CID 130028350) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-methoxy-2,5-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name1-methoxy-2,5-dimethylhex-4-en-3-one
PubChem CID130028350
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-methoxy-2,5-dimethylhex-4-en-3-one
SMILESCOCC(C)C(=O)C=C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)5-9(10)8(3)6-11-4/h5,8H,6H2,1-4H3
InChIKeyWTADETPIVRJCRB-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-methylhex-4-en-3-one
CID 79617248
5-methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
3-methoxy-2-methylpropanamide;hydrochloride
CID 88805694
2,6-dimethyl-5-propan-2-ylhept-2-en-4-one
CID 174864844
1-methoxy-2-methylhex-5-en-3-one
CID 44719359
1,1-diethoxy-4-methylpent-3-en-2-one
CID 79496236
3-methoxy-2-(6-methylhept-5-en-2-ylamino)propanamide
CID 115929776
4-methyl-1-(2-methylpropoxy)pent-3-en-2-one
CID 135069525
3-(aminomethyl)-4-methoxybutan-2-one
CID 59279706
3,3-diethoxypropyl 3-methoxy-2-methylpropanoate
CID 139563558
3-methoxy-2-(2-propan-2-yloxyethylamino)propanoic acid
CID 103266484
3-methoxy-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 114806743

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,5-dimethylhex-4-en-3-one?
The IUPAC name of 1-methoxy-2,5-dimethylhex-4-en-3-one (CID 130028350) is 1-methoxy-2,5-dimethylhex-4-en-3-one.
What is the SMILES notation for 1-methoxy-2,5-dimethylhex-4-en-3-one?
The canonical SMILES for 1-methoxy-2,5-dimethylhex-4-en-3-one is COCC(C)C(=O)C=C(C)C.
What is the InChIKey of 1-methoxy-2,5-dimethylhex-4-en-3-one?
The InChIKey is WTADETPIVRJCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)5-9(10)8(3)6-11-4/h5,8H,6H2,1-4H3.
What are the key properties of 1-methoxy-2,5-dimethylhex-4-en-3-one?
1-methoxy-2,5-dimethylhex-4-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,5-dimethylhex-4-en-3-one is sourced from PubChem (CID 130028350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).