(3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one

C23H44O2Si2 — CID 135062069

IUPAC(3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one
SMILESC=CCOC(=C\C([Si](CC)(CC)CC)[Si](CC)(CC)CC)/C=C(\C)C(C)=O
InChIInChI=1S/C23H44O2Si2/c1-10-17-25-22(18-20(8)21(9)24)19-23(26(11-2,12-3)13-4)27(14-5,15-6)16-7/h10,18-19,23H,1,11-17H2,2-9H3/b20-18+,22-19-
InChIKeyAAIGKIJNKOPGSJ-IRZJRCTOSA-N
MW408.78 g/mol
LogP7.53
Rot. Bonds14

About (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one

(3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one (PubChem CID 135062069) has the molecular formula C23H44O2Si2 and a molecular weight of 408.78 g/mol. Its IUPAC name is (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one
PubChem CID135062069
Molecular FormulaC23H44O2Si2
Molecular Weight408.78 g/mol
Exact Mass408.29
IUPAC Name(3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one
SMILESC=CCOC(=C\C([Si](CC)(CC)CC)[Si](CC)(CC)CC)/C=C(\C)C(C)=O
InChIInChI=1S/C23H44O2Si2/c1-10-17-25-22(18-20(8)21(9)24)19-23(26(11-2,12-3)13-4)27(14-5,15-6)16-7/h10,18-19,23H,1,11-17H2,2-9H3/b20-18+,22-19-
InChIKeyAAIGKIJNKOPGSJ-IRZJRCTOSA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.78
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one (CID 135062069) is (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one is C=CCOC(=C\C([Si](CC)(CC)CC)[Si](CC)(CC)CC)/C=C(\C)C(C)=O.
What is the InChIKey of (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one?
The InChIKey is AAIGKIJNKOPGSJ-IRZJRCTOSA-N. The full InChI is InChI=1S/C23H44O2Si2/c1-10-17-25-22(18-20(8)21(9)24)19-23(26(11-2,12-3)13-4)27(14-5,15-6)16-7/h10,18-19,23H,1,11-17H2,2-9H3/b20-18+,22-19-.
What are the key properties of (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one?
(3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one has a molecular weight of 408.78 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-methyl-5-prop-2-enoxy-7,7-bis(triethylsilyl)hepta-3,5-dien-2-one is sourced from PubChem (CID 135062069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).