ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate

C23H40O3Si — CID 11111980

IUPACethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C23H40O3Si/c1-11-25-21(24)14-17(2)12-13-20-18(3)15-19(16-23(20,7)8)26-27(9,10)22(4,5)6/h12-14,19H,11,15-16H2,1-10H3/b13-12+,17-14+/t19-/m1/s1
InChIKeyMMZCEKKFNABTOM-IFXNCWKVSA-N
MW392.66 g/mol
LogP6.58
Rot. Bonds6

About ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate

ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 11111980) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID11111980
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Nameethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C23H40O3Si/c1-11-25-21(24)14-17(2)12-13-20-18(3)15-19(16-23(20,7)8)26-27(9,10)22(4,5)6/h12-14,19H,11,15-16H2,1-10H3/b13-12+,17-14+/t19-/m1/s1
InChIKeyMMZCEKKFNABTOM-IFXNCWKVSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate (CID 11111980) is ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is MMZCEKKFNABTOM-IFXNCWKVSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-11-25-21(24)14-17(2)12-13-20-18(3)15-19(16-23(20,7)8)26-27(9,10)22(4,5)6/h12-14,19H,11,15-16H2,1-10H3/b13-12+,17-14+/t19-/m1/s1.
What are the key properties of ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?
ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 392.66 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 11111980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).