(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal

C8H10O3 — CID 142588192

IUPAC(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal
SMILESC=C(C=O)/C=C(/OC)C(=C)O
InChIInChI=1S/C8H10O3/c1-6(5-9)4-8(11-3)7(2)10/h4-5,10H,1-2H2,3H3/b8-4+
InChIKeyLEQMLZWHUFUJTD-XBXARRHUSA-N
MW154.16 g/mol
LogP1.34
Rot. Bonds4

About (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal

(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal (PubChem CID 142588192) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal.

Molecular Properties

Compound Name(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal
PubChem CID142588192
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal
SMILESC=C(C=O)/C=C(/OC)C(=C)O
InChIInChI=1S/C8H10O3/c1-6(5-9)4-8(11-3)7(2)10/h4-5,10H,1-2H2,3H3/b8-4+
InChIKeyLEQMLZWHUFUJTD-XBXARRHUSA-N
XLogP1.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal?
The IUPAC name of (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal (CID 142588192) is (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal.
What is the SMILES notation for (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal?
The canonical SMILES for (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal is C=C(C=O)/C=C(/OC)C(=C)O.
What is the InChIKey of (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal?
The InChIKey is LEQMLZWHUFUJTD-XBXARRHUSA-N. The full InChI is InChI=1S/C8H10O3/c1-6(5-9)4-8(11-3)7(2)10/h4-5,10H,1-2H2,3H3/b8-4+.
What are the key properties of (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal?
(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal has a molecular weight of 154.16 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal is sourced from PubChem (CID 142588192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).