[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

C21H32O6 — CID 118721177

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
SMILESCC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C21H32O6/c1-14(10-17(23)26-13-18(24)27-19(3,4)5)8-9-21(25)15(2)11-16(22)12-20(21,6)7/h8-11,16,22,25H,12-13H2,1-7H3/b9-8+,14-10-
InChIKeyKATYGPKDIWWZCL-RBDUQRJVSA-N
MW380.48 g/mol
LogP2.84
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate (PubChem CID 118721177) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
PubChem CID118721177
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
SMILESCC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C21H32O6/c1-14(10-17(23)26-13-18(24)27-19(3,4)5)8-9-21(25)15(2)11-16(22)12-20(21,6)7/h8-11,16,22,25H,12-13H2,1-7H3/b9-8+,14-10-
InChIKeyKATYGPKDIWWZCL-RBDUQRJVSA-N
XLogP2.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate (CID 118721177) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate is CC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)OCC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
The InChIKey is KATYGPKDIWWZCL-RBDUQRJVSA-N. The full InChI is InChI=1S/C21H32O6/c1-14(10-17(23)26-13-18(24)27-19(3,4)5)8-9-21(25)15(2)11-16(22)12-20(21,6)7/h8-11,16,22,25H,12-13H2,1-7H3/b9-8+,14-10-.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate has a molecular weight of 380.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 118721177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).