(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal

C17H26O2 — CID 24865149

IUPAC(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal
SMILESC=C[C@@H]1O[C@H]1C[C@H](C)CC(=C)/C=C(\C)[C@@H](C)CC=O
InChIInChI=1S/C17H26O2/c1-6-16-17(19-16)11-13(3)9-12(2)10-15(5)14(4)7-8-18/h6,8,10,13-14,16-17H,1-2,7,9,11H2,3-5H3/b15-10+/t13-,14+,16+,17+/m1/s1
InChIKeyLONMJUDAQYCSFR-JPZCEIGESA-N
MW262.39 g/mol
LogP4.08
Rot. Bonds9

About (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal

(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal (PubChem CID 24865149) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal.

Molecular Properties

Compound Name(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal
PubChem CID24865149
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal
SMILESC=C[C@@H]1O[C@H]1C[C@H](C)CC(=C)/C=C(\C)[C@@H](C)CC=O
InChIInChI=1S/C17H26O2/c1-6-16-17(19-16)11-13(3)9-12(2)10-15(5)14(4)7-8-18/h6,8,10,13-14,16-17H,1-2,7,9,11H2,3-5H3/b15-10+/t13-,14+,16+,17+/m1/s1
InChIKeyLONMJUDAQYCSFR-JPZCEIGESA-N
XLogP4.08
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal?
The IUPAC name of (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal (CID 24865149) is (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal.
What is the SMILES notation for (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal?
The canonical SMILES for (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal is C=C[C@@H]1O[C@H]1C[C@H](C)CC(=C)/C=C(\C)[C@@H](C)CC=O.
What is the InChIKey of (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal?
The InChIKey is LONMJUDAQYCSFR-JPZCEIGESA-N. The full InChI is InChI=1S/C17H26O2/c1-6-16-17(19-16)11-13(3)9-12(2)10-15(5)14(4)7-8-18/h6,8,10,13-14,16-17H,1-2,7,9,11H2,3-5H3/b15-10+/t13-,14+,16+,17+/m1/s1.
What are the key properties of (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal?
(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal has a molecular weight of 262.39 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enal is sourced from PubChem (CID 24865149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).