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

C23H40O3Si — CID 14015970

IUPACethyl (2E,4E)-5-[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)CC(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+
InChIKeyMMZCEKKFNABTOM-MIFVOYFBSA-N
MW392.66 g/mol
LogP6.58
Rot. Bonds6

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

ethyl (2E,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 14015970) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID14015970
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Nameethyl (2E,4E)-5-[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)CC(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+
InChIKeyMMZCEKKFNABTOM-MIFVOYFBSA-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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Related Compounds

ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate
CID 154170005
ethyl (2E,4E,6Z,8E)-9-(4,5-dideuterio-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 10088042
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate
CID 100953456
ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate
CID 15521341
ethyl (2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 11080703
tert-butyl-dimethyl-[3,5,5-trimethyl-4-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)cyclohex-3-en-1-yl]oxysilane
CID 135020516
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid
CID 59304149
3-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2,2-dimethylpropanoic acid
CID 173293809
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate
CID 14187810

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[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-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate (CID 14015970) is ethyl (2E,4E)-5-[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-[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-[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)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of ethyl (2E,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is MMZCEKKFNABTOM-MIFVOYFBSA-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+.
What are the key properties of ethyl (2E,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?
ethyl (2E,4E)-5-[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-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 14015970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).