1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone

C16H28O2 — CID 135067487

IUPAC1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
SMILESC=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CCCCCC)O1
InChIInChI=1S/C16H28O2/c1-4-6-7-8-10-16-15(13(3)17)12-11-14(18-16)9-5-2/h5,14-16H,2,4,6-12H2,1,3H3/t14-,15+,16+/m1/s1
InChIKeyIAKKIYBKIHDGOH-PMPSAXMXSA-N
MW252.40 g/mol
LogP4.29
Rot. Bonds8

About 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone

1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone (PubChem CID 135067487) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
PubChem CID135067487
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
SMILESC=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CCCCCC)O1
InChIInChI=1S/C16H28O2/c1-4-6-7-8-10-16-15(13(3)17)12-11-14(18-16)9-5-2/h5,14-16H,2,4,6-12H2,1,3H3/t14-,15+,16+/m1/s1
InChIKeyIAKKIYBKIHDGOH-PMPSAXMXSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Dodec-10-enoyl-4,6-dimethyloxan-2-one
CID 73407842
(3S,4S,6S)-3-[(E)-dodec-10-enoyl]-4,6-dimethyloxan-2-one
CID 17752138
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
1-[(2S,5R)-2-prop-2-enyl-1-oxaspiro[5.5]undecan-5-yl]ethanone
CID 11687317
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
1-(4-Methoxy-cyclohexyl)-hex-5-en-1-one
CID 129864092
1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one
CID 138977847
2-[(2S,4S,5S,6S)-4-(methoxymethoxy)-5-methyl-6-prop-2-enyloxan-2-yl]-1-[(1R,2R)-2-methylcyclopropyl]ethanone
CID 145945180
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
methyl 2-((2R,3R,5R,6S)-6-((R)-but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731549

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone (CID 135067487) is 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone is C=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CCCCCC)O1.
What is the InChIKey of 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone?
The InChIKey is IAKKIYBKIHDGOH-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-6-7-8-10-16-15(13(3)17)12-11-14(18-16)9-5-2/h5,14-16H,2,4,6-12H2,1,3H3/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone?
1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone has a molecular weight of 252.40 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone is sourced from PubChem (CID 135067487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).