(2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal

C10H14O2 — CID 10870472

IUPAC(2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal
SMILESC=C[C@@H](C)[C@@H](O)/C=C/C=C/C=O
InChIInChI=1S/C10H14O2/c1-3-9(2)10(12)7-5-4-6-8-11/h3-10,12H,1H2,2H3/b6-4+,7-5+/t9-,10+/m1/s1
InChIKeyJXHYGXLULHAFTN-TZFDUBSRSA-N
MW166.22 g/mol
LogP1.48
Rot. Bonds5

About (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal

(2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal (PubChem CID 10870472) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal.

Molecular Properties

Compound Name(2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal
PubChem CID10870472
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal
SMILESC=C[C@@H](C)[C@@H](O)/C=C/C=C/C=O
InChIInChI=1S/C10H14O2/c1-3-9(2)10(12)7-5-4-6-8-11/h3-10,12H,1H2,2H3/b6-4+,7-5+/t9-,10+/m1/s1
InChIKeyJXHYGXLULHAFTN-TZFDUBSRSA-N
XLogP1.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.48
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,7R)-6-hydroxy-7-methylnona-2,4,8-trienal?
The IUPAC name of (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal (CID 10870472) is (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal.
What is the SMILES notation for (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal?
The canonical SMILES for (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal is C=C[C@@H](C)[C@@H](O)/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal?
The InChIKey is JXHYGXLULHAFTN-TZFDUBSRSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-9(2)10(12)7-5-4-6-8-11/h3-10,12H,1H2,2H3/b6-4+,7-5+/t9-,10+/m1/s1.
What are the key properties of (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal?
(2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal has a molecular weight of 166.22 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S,7R)-6-hydroxy-7-methylnona-2,4,8-trienal is sourced from PubChem (CID 10870472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).