(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal

C8H10O2 — CID 70678836

IUPAC(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal
SMILESCC(/C=C/C=O)=C\C=C\O
InChIInChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+
InChIKeyTYQZWSFEJJSSQR-YUHMVAQCSA-N
MW138.17 g/mol
LogP1.76
Rot. Bonds3

About (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal

(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal (PubChem CID 70678836) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal
PubChem CID70678836
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal
SMILESCC(/C=C/C=O)=C\C=C\O
InChIInChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+
InChIKeyTYQZWSFEJJSSQR-YUHMVAQCSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal (CID 70678836) is (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal is CC(/C=C/C=O)=C\C=C\O.
What is the InChIKey of (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal?
The InChIKey is TYQZWSFEJJSSQR-YUHMVAQCSA-N. The full InChI is InChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+.
What are the key properties of (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal?
(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal has a molecular weight of 138.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal is sourced from PubChem (CID 70678836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).