1,1-diethoxy-3-ethylheptan-2-one

C13H26O3 — CID 165358267

IUPAC1,1-diethoxy-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)C(OCC)OCC
InChIInChI=1S/C13H26O3/c1-5-9-10-11(6-2)12(14)13(15-7-3)16-8-4/h11,13H,5-10H2,1-4H3
InChIKeyIBKQAVHWSYWEKJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.17
Rot. Bonds10

About 1,1-diethoxy-3-ethylheptan-2-one

1,1-diethoxy-3-ethylheptan-2-one (PubChem CID 165358267) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1,1-diethoxy-3-ethylheptan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-3-ethylheptan-2-one
PubChem CID165358267
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name1,1-diethoxy-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)C(OCC)OCC
InChIInChI=1S/C13H26O3/c1-5-9-10-11(6-2)12(14)13(15-7-3)16-8-4/h11,13H,5-10H2,1-4H3
InChIKeyIBKQAVHWSYWEKJ-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-diethylnonan-4-one
CID 115785527
ethyl (4R)-2-acetyl-4-ethyl-3-oxooctanoate
CID 11673303
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
4-butyl-2-methyloctan-3-one
CID 171426152
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
2-ethylhexanoic acid;palladium(2+)
CID 18629949
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese
CID 173402583

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-ethylheptan-2-one?
The IUPAC name of 1,1-diethoxy-3-ethylheptan-2-one (CID 165358267) is 1,1-diethoxy-3-ethylheptan-2-one.
What is the SMILES notation for 1,1-diethoxy-3-ethylheptan-2-one?
The canonical SMILES for 1,1-diethoxy-3-ethylheptan-2-one is CCCCC(CC)C(=O)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-3-ethylheptan-2-one?
The InChIKey is IBKQAVHWSYWEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-9-10-11(6-2)12(14)13(15-7-3)16-8-4/h11,13H,5-10H2,1-4H3.
What are the key properties of 1,1-diethoxy-3-ethylheptan-2-one?
1,1-diethoxy-3-ethylheptan-2-one has a molecular weight of 230.35 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-ethylheptan-2-one is sourced from PubChem (CID 165358267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).