methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate

C15H26O5 — CID 162406350

IUPACmethyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate
SMILESCOCO[C@H]([C@@H](C)/C=C/C(=O)OC)[C@@H](C)C[C@@H](C)C=O
InChIInChI=1S/C15H26O5/c1-11(9-16)8-13(3)15(20-10-18-4)12(2)6-7-14(17)19-5/h6-7,9,11-13,15H,8,10H2,1-5H3/b7-6+/t11-,12+,13+,15-/m1/s1
InChIKeyHSUCUDVJMMHELJ-HOBKBVDKSA-N
MW286.37 g/mol
LogP2.20
Rot. Bonds10

About methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate

methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate (PubChem CID 162406350) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate
PubChem CID162406350
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namemethyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate
SMILESCOCO[C@H]([C@@H](C)/C=C/C(=O)OC)[C@@H](C)C[C@@H](C)C=O
InChIInChI=1S/C15H26O5/c1-11(9-16)8-13(3)15(20-10-18-4)12(2)6-7-14(17)19-5/h6-7,9,11-13,15H,8,10H2,1-5H3/b7-6+/t11-,12+,13+,15-/m1/s1
InChIKeyHSUCUDVJMMHELJ-HOBKBVDKSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate?
The IUPAC name of methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate (CID 162406350) is methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate.
What is the SMILES notation for methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate?
The canonical SMILES for methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate is COCO[C@H]([C@@H](C)/C=C/C(=O)OC)[C@@H](C)C[C@@H](C)C=O.
What is the InChIKey of methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate?
The InChIKey is HSUCUDVJMMHELJ-HOBKBVDKSA-N. The full InChI is InChI=1S/C15H26O5/c1-11(9-16)8-13(3)15(20-10-18-4)12(2)6-7-14(17)19-5/h6-7,9,11-13,15H,8,10H2,1-5H3/b7-6+/t11-,12+,13+,15-/m1/s1.
What are the key properties of methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate?
methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate has a molecular weight of 286.37 g/mol, XLogP of 2.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate is sourced from PubChem (CID 162406350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).