(2S,6S)-2-ethenyl-6-hexyloxan-4-one

C13H22O2 — CID 101354253

IUPAC(2S,6S)-2-ethenyl-6-hexyloxan-4-one
SMILESC=C[C@@H]1CC(=O)C[C@H](CCCCCC)O1
InChIInChI=1S/C13H22O2/c1-3-5-6-7-8-13-10-11(14)9-12(4-2)15-13/h4,12-13H,2-3,5-10H2,1H3/t12-,13+/m1/s1
InChIKeyNBEKAQABEGJBIB-OLZOCXBDSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds6

About (2S,6S)-2-ethenyl-6-hexyloxan-4-one

(2S,6S)-2-ethenyl-6-hexyloxan-4-one (PubChem CID 101354253) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S,6S)-2-ethenyl-6-hexyloxan-4-one.

Molecular Properties

Compound Name(2S,6S)-2-ethenyl-6-hexyloxan-4-one
PubChem CID101354253
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S,6S)-2-ethenyl-6-hexyloxan-4-one
SMILESC=C[C@@H]1CC(=O)C[C@H](CCCCCC)O1
InChIInChI=1S/C13H22O2/c1-3-5-6-7-8-13-10-11(14)9-12(4-2)15-13/h4,12-13H,2-3,5-10H2,1H3/t12-,13+/m1/s1
InChIKeyNBEKAQABEGJBIB-OLZOCXBDSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
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

4,4-Difluoro-3-octoxydodec-1-en-5-one
CID 19992605
4,4-Difluoro-3-octoxyhenicos-1-en-5-one
CID 19992613
2-[(E)-dec-1-enyl]oxan-4-one
CID 11218643
ethyl 2-[(2S,6R)-6-ethenyloxan-2-yl]acetate
CID 24795951
(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one
CID 101354235
8-Oxonon-1-en-3-yl acetate
CID 101665204
2-[(2R,6S)-6-ethenyl-4-methylideneoxan-2-yl]acetaldehyde
CID 130765397
ethyl 2-[(2R,6S)-6-ethenyloxan-2-yl]acetate
CID 134856066
10-Undecenoic acid, 9-(3-oxooctanoyloxy)-, methyl ester
CID 560014
2-[(E)-pent-3-enyl]oxan-4-one
CID 20569315
2-Pent-3-enyloxan-4-one
CID 53645311
4-Methoxydec-9-en-2-one
CID 59791317

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-ethenyl-6-hexyloxan-4-one?
The IUPAC name of (2S,6S)-2-ethenyl-6-hexyloxan-4-one (CID 101354253) is (2S,6S)-2-ethenyl-6-hexyloxan-4-one.
What is the SMILES notation for (2S,6S)-2-ethenyl-6-hexyloxan-4-one?
The canonical SMILES for (2S,6S)-2-ethenyl-6-hexyloxan-4-one is C=C[C@@H]1CC(=O)C[C@H](CCCCCC)O1.
What is the InChIKey of (2S,6S)-2-ethenyl-6-hexyloxan-4-one?
The InChIKey is NBEKAQABEGJBIB-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-6-7-8-13-10-11(14)9-12(4-2)15-13/h4,12-13H,2-3,5-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2S,6S)-2-ethenyl-6-hexyloxan-4-one?
(2S,6S)-2-ethenyl-6-hexyloxan-4-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-ethenyl-6-hexyloxan-4-one is sourced from PubChem (CID 101354253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).