1,1-diethoxy-4-methylpent-3-en-2-one

C10H18O3 — CID 79496236

IUPAC1,1-diethoxy-4-methylpent-3-en-2-one
SMILESCCOC(OCC)C(=O)C=C(C)C
InChIInChI=1S/C10H18O3/c1-5-12-10(13-6-2)9(11)7-8(3)4/h7,10H,5-6H2,1-4H3
InChIKeyUTMTUHWMEQCBJD-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds6

About 1,1-diethoxy-4-methylpent-3-en-2-one

1,1-diethoxy-4-methylpent-3-en-2-one (PubChem CID 79496236) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1,1-diethoxy-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1,1-diethoxy-4-methylpent-3-en-2-one
PubChem CID79496236
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1,1-diethoxy-4-methylpent-3-en-2-one
SMILESCCOC(OCC)C(=O)C=C(C)C
InChIInChI=1S/C10H18O3/c1-5-12-10(13-6-2)9(11)7-8(3)4/h7,10H,5-6H2,1-4H3
InChIKeyUTMTUHWMEQCBJD-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-methylhex-4-en-3-one
CID 79617248
(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
CID 10900753
1-methoxy-2,5-dimethylhex-4-en-3-one
CID 130028350
2,2-diethoxyacetate
CID 22600241
carbonic acid;1,1-diethoxyethane
CID 87827362
1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451
2,6-dimethyl-5-propan-2-ylhept-2-en-4-one
CID 174864844
potassium 2,2-diethoxyacetate
CID 87278402
1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one
CID 88690557
1,1-diethoxyethane;ethenyl acetate
CID 88506327
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922
ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4-methylpent-3-en-2-one?
The IUPAC name of 1,1-diethoxy-4-methylpent-3-en-2-one (CID 79496236) is 1,1-diethoxy-4-methylpent-3-en-2-one.
What is the SMILES notation for 1,1-diethoxy-4-methylpent-3-en-2-one?
The canonical SMILES for 1,1-diethoxy-4-methylpent-3-en-2-one is CCOC(OCC)C(=O)C=C(C)C.
What is the InChIKey of 1,1-diethoxy-4-methylpent-3-en-2-one?
The InChIKey is UTMTUHWMEQCBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-12-10(13-6-2)9(11)7-8(3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of 1,1-diethoxy-4-methylpent-3-en-2-one?
1,1-diethoxy-4-methylpent-3-en-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4-methylpent-3-en-2-one is sourced from PubChem (CID 79496236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).