[(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate

C15H20O3 — CID 10800571

IUPAC[(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=CC=C(C=O)C1(C)C
InChIInChI=1S/C15H20O3/c1-6-10(2)14(17)18-13-11(3)7-8-12(9-16)15(13,4)5/h6-9,13H,1-5H3/b10-6-/t13-/m0/s1
InChIKeyVKUZHPLTRNTQEW-HKBVPSITSA-N
MW248.32 g/mol
LogP2.98
Rot. Bonds3

About [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate

[(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 10800571) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID10800571
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=CC=C(C=O)C1(C)C
InChIInChI=1S/C15H20O3/c1-6-10(2)14(17)18-13-11(3)7-8-12(9-16)15(13,4)5/h6-9,13H,1-5H3/b10-6-/t13-/m0/s1
InChIKeyVKUZHPLTRNTQEW-HKBVPSITSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
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 [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate (CID 10800571) is [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C(C)=CC=C(C=O)C1(C)C.
What is the InChIKey of [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is VKUZHPLTRNTQEW-HKBVPSITSA-N. The full InChI is InChI=1S/C15H20O3/c1-6-10(2)14(17)18-13-11(3)7-8-12(9-16)15(13,4)5/h6-9,13H,1-5H3/b10-6-/t13-/m0/s1.
What are the key properties of [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate?
[(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 10800571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).