(E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal

C15H20O3 — CID 5317654

IUPAC(E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal
SMILESCC1=CC(O)C(C(C)CC/C=C(\C)C=O)=CC1=O
InChIInChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+
InChIKeyUZLYFZDXWGWUGA-BJMVGYQFSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds5

About (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal

(E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal (PubChem CID 5317654) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal.

Molecular Properties

Compound Name(E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal
PubChem CID5317654
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal
SMILESCC1=CC(O)C(C(C)CC/C=C(\C)C=O)=CC1=O
InChIInChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+
InChIKeyUZLYFZDXWGWUGA-BJMVGYQFSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal?
The IUPAC name of (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal (CID 5317654) is (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal.
What is the SMILES notation for (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal?
The canonical SMILES for (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal is CC1=CC(O)C(C(C)CC/C=C(\C)C=O)=CC1=O.
What is the InChIKey of (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal?
The InChIKey is UZLYFZDXWGWUGA-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+.
What are the key properties of (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal?
(E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal has a molecular weight of 248.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal is sourced from PubChem (CID 5317654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).