5-ethyl-1-propoxyheptan-3-one

C12H24O2 — CID 105125394

IUPAC5-ethyl-1-propoxyheptan-3-one
SMILESCCCOCCC(=O)CC(CC)CC
InChIInChI=1S/C12H24O2/c1-4-8-14-9-7-12(13)10-11(5-2)6-3/h11H,4-10H2,1-3H3
InChIKeySZOBBAPLCPNOJS-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.20
Rot. Bonds9

About 5-ethyl-1-propoxyheptan-3-one

5-ethyl-1-propoxyheptan-3-one (PubChem CID 105125394) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 5-ethyl-1-propoxyheptan-3-one.

Molecular Properties

Compound Name5-ethyl-1-propoxyheptan-3-one
PubChem CID105125394
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name5-ethyl-1-propoxyheptan-3-one
SMILESCCCOCCC(=O)CC(CC)CC
InChIInChI=1S/C12H24O2/c1-4-8-14-9-7-12(13)10-11(5-2)6-3/h11H,4-10H2,1-3H3
InChIKeySZOBBAPLCPNOJS-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.20
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

5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
4-ethyl-1-propoxyhexan-3-one
CID 105117422
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 138616319
6-ethylsulfonyl-1-propoxyhexan-3-one
CID 105103944
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
1-(2,3-difluorophenyl)-4-propoxybutan-2-one
CID 105091205
11-amino-3-ethylundecan-5-one
CID 116551553
3-(3-propoxypropanoylamino)butanoic acid
CID 62686783
4-amino-1-propoxyhexan-2-one
CID 116609105
1-amino-7-ethyl-2-methylnonan-5-one
CID 116607621
N-propan-2-yl-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 178062676

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-propoxyheptan-3-one?
The IUPAC name of 5-ethyl-1-propoxyheptan-3-one (CID 105125394) is 5-ethyl-1-propoxyheptan-3-one.
What is the SMILES notation for 5-ethyl-1-propoxyheptan-3-one?
The canonical SMILES for 5-ethyl-1-propoxyheptan-3-one is CCCOCCC(=O)CC(CC)CC.
What is the InChIKey of 5-ethyl-1-propoxyheptan-3-one?
The InChIKey is SZOBBAPLCPNOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-8-14-9-7-12(13)10-11(5-2)6-3/h11H,4-10H2,1-3H3.
What are the key properties of 5-ethyl-1-propoxyheptan-3-one?
5-ethyl-1-propoxyheptan-3-one has a molecular weight of 200.32 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-propoxyheptan-3-one is sourced from PubChem (CID 105125394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).