(Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal

C18H28O3Si — CID 138979965

IUPAC(Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal
SMILESC=C[C@H]1C(C)=C(O[Si](C)(C)C)CC[C@]1(C)/C(=C/C=O)C(C)=O
InChIInChI=1S/C18H28O3Si/c1-8-15-13(2)17(21-22(5,6)7)9-11-18(15,4)16(10-12-19)14(3)20/h8,10,12,15H,1,9,11H2,2-7H3/b16-10+/t15-,18-/m0/s1
InChIKeyWQWOVONQQKSAKY-RDKGUXCJSA-N
MW320.51 g/mol
LogP4.43
Rot. Bonds6

About (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal

(Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal (PubChem CID 138979965) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal.

Molecular Properties

Compound Name(Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal
PubChem CID138979965
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Name(Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal
SMILESC=C[C@H]1C(C)=C(O[Si](C)(C)C)CC[C@]1(C)/C(=C/C=O)C(C)=O
InChIInChI=1S/C18H28O3Si/c1-8-15-13(2)17(21-22(5,6)7)9-11-18(15,4)16(10-12-19)14(3)20/h8,10,12,15H,1,9,11H2,2-7H3/b16-10+/t15-,18-/m0/s1
InChIKeyWQWOVONQQKSAKY-RDKGUXCJSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal?
The IUPAC name of (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal (CID 138979965) is (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal.
What is the SMILES notation for (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal?
The canonical SMILES for (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal is C=C[C@H]1C(C)=C(O[Si](C)(C)C)CC[C@]1(C)/C(=C/C=O)C(C)=O.
What is the InChIKey of (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal?
The InChIKey is WQWOVONQQKSAKY-RDKGUXCJSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-8-15-13(2)17(21-22(5,6)7)9-11-18(15,4)16(10-12-19)14(3)20/h8,10,12,15H,1,9,11H2,2-7H3/b16-10+/t15-,18-/m0/s1.
What are the key properties of (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal?
(Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal has a molecular weight of 320.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1S,2R)-2-ethenyl-1,3-dimethyl-4-trimethylsilyloxycyclohex-3-en-1-yl]-4-oxopent-2-enal is sourced from PubChem (CID 138979965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).