4-ethyl-1-propoxyhexan-3-one

C11H22O2 — CID 105117422

IUPAC4-ethyl-1-propoxyhexan-3-one
SMILESCCCOCCC(=O)C(CC)CC
InChIInChI=1S/C11H22O2/c1-4-8-13-9-7-11(12)10(5-2)6-3/h10H,4-9H2,1-3H3
InChIKeyNWSRJRXFIFAZDU-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.81
Rot. Bonds8

About 4-ethyl-1-propoxyhexan-3-one

4-ethyl-1-propoxyhexan-3-one (PubChem CID 105117422) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-ethyl-1-propoxyhexan-3-one.

Molecular Properties

Compound Name4-ethyl-1-propoxyhexan-3-one
PubChem CID105117422
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-ethyl-1-propoxyhexan-3-one
SMILESCCCOCCC(=O)C(CC)CC
InChIInChI=1S/C11H22O2/c1-4-8-13-9-7-11(12)10(5-2)6-3/h10H,4-9H2,1-3H3
InChIKeyNWSRJRXFIFAZDU-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
5-ethyl-1-propoxyheptan-3-one
CID 105125394
3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 138616319
4-propoxybutyl 2-ethylhexanoate
CID 19804568
N-propan-2-yl-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 178062676
N-ethyl-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 144855445
N-ethyl-N-methyl-3-propoxypropanamide
CID 87235290
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
1-(dimethylamino)-4-ethylhexan-3-one
CID 115345730
(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104204
N-[(2R)-2-hydroxypropyl]-3-propoxypropanamide
CID 83060047
ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
CID 103150167

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-propoxyhexan-3-one?
The IUPAC name of 4-ethyl-1-propoxyhexan-3-one (CID 105117422) is 4-ethyl-1-propoxyhexan-3-one.
What is the SMILES notation for 4-ethyl-1-propoxyhexan-3-one?
The canonical SMILES for 4-ethyl-1-propoxyhexan-3-one is CCCOCCC(=O)C(CC)CC.
What is the InChIKey of 4-ethyl-1-propoxyhexan-3-one?
The InChIKey is NWSRJRXFIFAZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-8-13-9-7-11(12)10(5-2)6-3/h10H,4-9H2,1-3H3.
What are the key properties of 4-ethyl-1-propoxyhexan-3-one?
4-ethyl-1-propoxyhexan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-propoxyhexan-3-one is sourced from PubChem (CID 105117422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).