(2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane

C17H32O2 — CID 22856032

IUPAC(2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane
SMILESCCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1C
InChIInChI=1S/C17H32O2/c1-5-6-7-8-9-10-11-12-16-15(3)17(18-4)14(2)13-19-16/h11-12,14-17H,5-10,13H2,1-4H3/b12-11+/t14-,15-,16-,17-/m0/s1
InChIKeyLVTRTHOQSHAEKM-YCLPPDEQSA-N
MW268.44 g/mol
LogP4.59
Rot. Bonds8

About (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane

(2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane (PubChem CID 22856032) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane.

Molecular Properties

Compound Name(2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane
PubChem CID22856032
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane
SMILESCCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1C
InChIInChI=1S/C17H32O2/c1-5-6-7-8-9-10-11-12-16-15(3)17(18-4)14(2)13-19-16/h11-12,14-17H,5-10,13H2,1-4H3/b12-11+/t14-,15-,16-,17-/m0/s1
InChIKeyLVTRTHOQSHAEKM-YCLPPDEQSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane?
The IUPAC name of (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane (CID 22856032) is (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane.
What is the SMILES notation for (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane?
The canonical SMILES for (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane is CCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1C.
What is the InChIKey of (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane?
The InChIKey is LVTRTHOQSHAEKM-YCLPPDEQSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-6-7-8-9-10-11-12-16-15(3)17(18-4)14(2)13-19-16/h11-12,14-17H,5-10,13H2,1-4H3/b12-11+/t14-,15-,16-,17-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane?
(2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane has a molecular weight of 268.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-4-methoxy-3,5-dimethyl-2-[(E)-non-1-enyl]oxane is sourced from PubChem (CID 22856032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).