6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one

C16H30O3 — CID 155642872

IUPAC6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one
SMILESCCC1OC(OCCCCC(C)=O)C(C)C(C)C1C
InChIInChI=1S/C16H30O3/c1-6-15-13(4)12(3)14(5)16(19-15)18-10-8-7-9-11(2)17/h12-16H,6-10H2,1-5H3
InChIKeySLAQZMJFNVPQBZ-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.81
Rot. Bonds7

About 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one

6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one (PubChem CID 155642872) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one.

Molecular Properties

Compound Name6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one
PubChem CID155642872
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one
SMILESCCC1OC(OCCCCC(C)=O)C(C)C(C)C1C
InChIInChI=1S/C16H30O3/c1-6-15-13(4)12(3)14(5)16(19-15)18-10-8-7-9-11(2)17/h12-16H,6-10H2,1-5H3
InChIKeySLAQZMJFNVPQBZ-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-2-ethyl-3,4,5-trimethyl-6-(3-methylbutoxy)oxane
CID 122599309
S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate
CID 58311885
(2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate
CID 174061685
S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-2-oxoethyl] ethanethioate
CID 123461505
(2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol
CID 163584230
methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
CID 162021489
1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine
CID 118460692
2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate
CID 158714041
2-[[2-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyacetyl]amino]acetic acid
CID 118668933
1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 70990683
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
1-[(3R,5S,6R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 162174979

Frequently Asked Questions

What is the IUPAC name of 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one?
The IUPAC name of 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one (CID 155642872) is 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one.
What is the SMILES notation for 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one?
The canonical SMILES for 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one is CCC1OC(OCCCCC(C)=O)C(C)C(C)C1C.
What is the InChIKey of 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one?
The InChIKey is SLAQZMJFNVPQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-6-15-13(4)12(3)14(5)16(19-15)18-10-8-7-9-11(2)17/h12-16H,6-10H2,1-5H3.
What are the key properties of 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one?
6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one has a molecular weight of 270.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one is sourced from PubChem (CID 155642872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).