4,6,6-triethoxyhexan-2-one

C12H24O4 — CID 13445927

IUPAC4,6,6-triethoxyhexan-2-one
SMILESCCOC(CC(C)=O)CC(OCC)OCC
InChIInChI=1S/C12H24O4/c1-5-14-11(8-10(4)13)9-12(15-6-2)16-7-3/h11-12H,5-9H2,1-4H3
InChIKeyOBKMSHGEQMPBEW-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.16
Rot. Bonds10

About 4,6,6-triethoxyhexan-2-one

4,6,6-triethoxyhexan-2-one (PubChem CID 13445927) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4,6,6-triethoxyhexan-2-one.

Molecular Properties

Compound Name4,6,6-triethoxyhexan-2-one
PubChem CID13445927
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name4,6,6-triethoxyhexan-2-one
SMILESCCOC(CC(C)=O)CC(OCC)OCC
InChIInChI=1S/C12H24O4/c1-5-14-11(8-10(4)13)9-12(15-6-2)16-7-3/h11-12H,5-9H2,1-4H3
InChIKeyOBKMSHGEQMPBEW-UHFFFAOYSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,6,6-Tetramethoxyhexan-2-on
CID 129648175
3-Heptanone, 1,1-diethoxy-
CID 551471
4,6,6-Trimethoxyhexan-2-one
CID 20443245
3-Oxo-5,5-di(propan-2-yloxy)pentanal
CID 23144796
1,1-Diethoxyhexan-3-one
CID 85779784
1-Acetyloxyethyl 3-oxohexanoate
CID 89223046
1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
CID 118983447
6,6-Diethoxyhexane-2,4-dione
CID 126627733
1,1-Diethoxyhexane-2,3-dione
CID 139993973
1-Methoxypropyl 3-acetyloxyhexanoate
CID 141327010
6,6,6-Triethoxyhexane-2,4-dione
CID 141499692
3-Ethoxy-5-(methoxymethoxy)pentanal
CID 162392523

Frequently Asked Questions

What is the IUPAC name of 4,6,6-triethoxyhexan-2-one?
The IUPAC name of 4,6,6-triethoxyhexan-2-one (CID 13445927) is 4,6,6-triethoxyhexan-2-one.
What is the SMILES notation for 4,6,6-triethoxyhexan-2-one?
The canonical SMILES for 4,6,6-triethoxyhexan-2-one is CCOC(CC(C)=O)CC(OCC)OCC.
What is the InChIKey of 4,6,6-triethoxyhexan-2-one?
The InChIKey is OBKMSHGEQMPBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-5-14-11(8-10(4)13)9-12(15-6-2)16-7-3/h11-12H,5-9H2,1-4H3.
What are the key properties of 4,6,6-triethoxyhexan-2-one?
4,6,6-triethoxyhexan-2-one has a molecular weight of 232.32 g/mol, XLogP of 2.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-triethoxyhexan-2-one is sourced from PubChem (CID 13445927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).