(4,4-dichloro-5-silyloxypentyl) but-2-enoate

C9H16Cl2O3Si — CID 123929528

IUPAC(4,4-dichloro-5-silyloxypentyl) but-2-enoate
SMILESCC=CC(=O)OCCCC(Cl)(Cl)CO[SiH3]
InChIInChI=1S/C9H16Cl2O3Si/c1-2-4-8(12)13-6-3-5-9(10,11)7-14-15/h2,4H,3,5-7H2,1,15H3
InChIKeyKGLMEEPQIXWDMQ-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.36
Rot. Bonds7

About (4,4-dichloro-5-silyloxypentyl) but-2-enoate

(4,4-dichloro-5-silyloxypentyl) but-2-enoate (PubChem CID 123929528) has the molecular formula C9H16Cl2O3Si and a molecular weight of 271.22 g/mol. Its IUPAC name is (4,4-dichloro-5-silyloxypentyl) but-2-enoate.

Molecular Properties

Compound Name(4,4-dichloro-5-silyloxypentyl) but-2-enoate
PubChem CID123929528
Molecular FormulaC9H16Cl2O3Si
Molecular Weight271.22 g/mol
Exact Mass270.02
IUPAC Name(4,4-dichloro-5-silyloxypentyl) but-2-enoate
SMILESCC=CC(=O)OCCCC(Cl)(Cl)CO[SiH3]
InChIInChI=1S/C9H16Cl2O3Si/c1-2-4-8(12)13-6-3-5-9(10,11)7-14-15/h2,4H,3,5-7H2,1,15H3
InChIKeyKGLMEEPQIXWDMQ-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate
CID 174343988
dodecyl (E)-but-2-enoate
CID 5462914
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
7-trichlorosilylheptyl but-2-enoate
CID 174106010
13-trichlorosilyltridecyl but-2-enoate
CID 174106076
3-(dichloromethylsilyl)propyl but-2-enoate
CID 123765087
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042
9-trichlorosilylnonyl but-2-enoate
CID 174105776
hydroxysilane;3-trimethoxysilylpropyl but-2-enoate
CID 174908985
8-trichlorosilyloctyl but-2-enoate
CID 174105922

Frequently Asked Questions

What is the IUPAC name of (4,4-dichloro-5-silyloxypentyl) but-2-enoate?
The IUPAC name of (4,4-dichloro-5-silyloxypentyl) but-2-enoate (CID 123929528) is (4,4-dichloro-5-silyloxypentyl) but-2-enoate.
What is the SMILES notation for (4,4-dichloro-5-silyloxypentyl) but-2-enoate?
The canonical SMILES for (4,4-dichloro-5-silyloxypentyl) but-2-enoate is CC=CC(=O)OCCCC(Cl)(Cl)CO[SiH3].
What is the InChIKey of (4,4-dichloro-5-silyloxypentyl) but-2-enoate?
The InChIKey is KGLMEEPQIXWDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O3Si/c1-2-4-8(12)13-6-3-5-9(10,11)7-14-15/h2,4H,3,5-7H2,1,15H3.
What are the key properties of (4,4-dichloro-5-silyloxypentyl) but-2-enoate?
(4,4-dichloro-5-silyloxypentyl) but-2-enoate has a molecular weight of 271.22 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dichloro-5-silyloxypentyl) but-2-enoate is sourced from PubChem (CID 123929528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).