[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate

C15H20O4 — CID 163030072

IUPAC[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate
SMILESCC1=CC=C(C=O)C(C)(C)[C@@H]1OC(=O)/C=C(\C)CO
InChIInChI=1S/C15H20O4/c1-10(8-16)7-13(18)19-14-11(2)5-6-12(9-17)15(14,3)4/h5-7,9,14,16H,8H2,1-4H3/b10-7+/t14-/m1/s1
InChIKeyOITVWQNYQGPKEG-DNGMOHDESA-N
MW264.32 g/mol
LogP1.95
Rot. Bonds4

About [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate

[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate (PubChem CID 163030072) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate
PubChem CID163030072
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate
SMILESCC1=CC=C(C=O)C(C)(C)[C@@H]1OC(=O)/C=C(\C)CO
InChIInChI=1S/C15H20O4/c1-10(8-16)7-13(18)19-14-11(2)5-6-12(9-17)15(14,3)4/h5-7,9,14,16H,8H2,1-4H3/b10-7+/t14-/m1/s1
InChIKeyOITVWQNYQGPKEG-DNGMOHDESA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate?
The IUPAC name of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate (CID 163030072) is [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate.
What is the SMILES notation for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate?
The canonical SMILES for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate is CC1=CC=C(C=O)C(C)(C)[C@@H]1OC(=O)/C=C(\C)CO.
What is the InChIKey of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate?
The InChIKey is OITVWQNYQGPKEG-DNGMOHDESA-N. The full InChI is InChI=1S/C15H20O4/c1-10(8-16)7-13(18)19-14-11(2)5-6-12(9-17)15(14,3)4/h5-7,9,14,16H,8H2,1-4H3/b10-7+/t14-/m1/s1.
What are the key properties of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate?
[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate is sourced from PubChem (CID 163030072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).