(2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal

C15H24O2 — CID 162923462

IUPAC(2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal
SMILESCC(C)=CCC[C@H](C)/C=C/C=C(/C=O)CCO
InChIInChI=1S/C15H24O2/c1-13(2)6-4-7-14(3)8-5-9-15(12-17)10-11-16/h5-6,8-9,12,14,16H,4,7,10-11H2,1-3H3/b8-5+,15-9+/t14-/m0/s1
InChIKeyGIRIYNJFIVVHNM-VOJQLNGMSA-N
MW236.35 g/mol
LogP3.43
Rot. Bonds8

About (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal

(2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal (PubChem CID 162923462) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal.

Molecular Properties

Compound Name(2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal
PubChem CID162923462
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal
SMILESCC(C)=CCC[C@H](C)/C=C/C=C(/C=O)CCO
InChIInChI=1S/C15H24O2/c1-13(2)6-4-7-14(3)8-5-9-15(12-17)10-11-16/h5-6,8-9,12,14,16H,4,7,10-11H2,1-3H3/b8-5+,15-9+/t14-/m0/s1
InChIKeyGIRIYNJFIVVHNM-VOJQLNGMSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal?
The IUPAC name of (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal (CID 162923462) is (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal.
What is the SMILES notation for (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal?
The canonical SMILES for (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal is CC(C)=CCC[C@H](C)/C=C/C=C(/C=O)CCO.
What is the InChIKey of (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal?
The InChIKey is GIRIYNJFIVVHNM-VOJQLNGMSA-N. The full InChI is InChI=1S/C15H24O2/c1-13(2)6-4-7-14(3)8-5-9-15(12-17)10-11-16/h5-6,8-9,12,14,16H,4,7,10-11H2,1-3H3/b8-5+,15-9+/t14-/m0/s1.
What are the key properties of (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal?
(2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal has a molecular weight of 236.35 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-2-(2-hydroxyethyl)-6,10-dimethylundeca-2,4,9-trienal is sourced from PubChem (CID 162923462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).