3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane

C17H32O2 — CID 67671805

IUPAC3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane
SMILESC=C(CC1CCCOC1)C[C@H](OC)[C@@H](C)CCCC
InChIInChI=1S/C17H32O2/c1-5-6-8-15(3)17(18-4)12-14(2)11-16-9-7-10-19-13-16/h15-17H,2,5-13H2,1,3-4H3/t15-,16?,17-/m0/s1
InChIKeyNJZDZISSSDQJCH-QRFGZVGRSA-N
MW268.44 g/mol
LogP4.59
Rot. Bonds9

About 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane

3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane (PubChem CID 67671805) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane.

Molecular Properties

Compound Name3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane
PubChem CID67671805
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane
SMILESC=C(CC1CCCOC1)C[C@H](OC)[C@@H](C)CCCC
InChIInChI=1S/C17H32O2/c1-5-6-8-15(3)17(18-4)12-14(2)11-16-9-7-10-19-13-16/h15-17H,2,5-13H2,1,3-4H3/t15-,16?,17-/m0/s1
InChIKeyNJZDZISSSDQJCH-QRFGZVGRSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane?
The IUPAC name of 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane (CID 67671805) is 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane.
What is the SMILES notation for 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane?
The canonical SMILES for 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane is C=C(CC1CCCOC1)C[C@H](OC)[C@@H](C)CCCC.
What is the InChIKey of 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane?
The InChIKey is NJZDZISSSDQJCH-QRFGZVGRSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-6-8-15(3)17(18-4)12-14(2)11-16-9-7-10-19-13-16/h15-17H,2,5-13H2,1,3-4H3/t15-,16?,17-/m0/s1.
What are the key properties of 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane?
3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane has a molecular weight of 268.44 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-4-methoxy-5-methyl-2-methylidenenonyl]oxane is sourced from PubChem (CID 67671805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).