(E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal

C15H16O3 — CID 118889064

IUPAC(E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal
SMILESCC1=C(C#C/C(C)=C/C=O)C(C)(C)C=C(O)C1=O
InChIInChI=1S/C15H16O3/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4/h7-9,17H,1-4H3/b10-7+
InChIKeyVGSSTMXJAFOKJW-JXMROGBWSA-N
MW244.29 g/mol
LogP2.50
Rot. Bonds1

About (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal

(E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal (PubChem CID 118889064) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal.

Molecular Properties

Compound Name(E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal
PubChem CID118889064
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal
SMILESCC1=C(C#C/C(C)=C/C=O)C(C)(C)C=C(O)C1=O
InChIInChI=1S/C15H16O3/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4/h7-9,17H,1-4H3/b10-7+
InChIKeyVGSSTMXJAFOKJW-JXMROGBWSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal?
The IUPAC name of (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal (CID 118889064) is (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal.
What is the SMILES notation for (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal?
The canonical SMILES for (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal is CC1=C(C#C/C(C)=C/C=O)C(C)(C)C=C(O)C1=O.
What is the InChIKey of (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal?
The InChIKey is VGSSTMXJAFOKJW-JXMROGBWSA-N. The full InChI is InChI=1S/C15H16O3/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4/h7-9,17H,1-4H3/b10-7+.
What are the key properties of (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal?
(E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal has a molecular weight of 244.29 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal is sourced from PubChem (CID 118889064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).