1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate

C22H44O3Si — CID 175083840

IUPAC1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)CC[Si](CC)(CCCC)OCCCCC
InChIInChI=1S/C22H44O3Si/c1-7-11-14-17-24-26(10-4,18-13-9-3)19-16-21(15-12-8-2)25-22(23)20(5)6/h21H,5,7-19H2,1-4,6H3
InChIKeyXJYRZMRREZYXCP-UHFFFAOYSA-N
MW384.68 g/mol
LogP7.03
Rot. Bonds17

About 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate

1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate (PubChem CID 175083840) has the molecular formula C22H44O3Si and a molecular weight of 384.68 g/mol. Its IUPAC name is 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate
PubChem CID175083840
Molecular FormulaC22H44O3Si
Molecular Weight384.68 g/mol
Exact Mass384.31
IUPAC Name1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)CC[Si](CC)(CCCC)OCCCCC
InChIInChI=1S/C22H44O3Si/c1-7-11-14-17-24-26(10-4,18-13-9-3)19-16-21(15-12-8-2)25-22(23)20(5)6/h21H,5,7-19H2,1-4,6H3
InChIKeyXJYRZMRREZYXCP-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.68
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[butoxy(diethyl)silyl]pentan-3-yl 2-methylprop-2-enoate
CID 175090681
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-trimethoxysilylundecan-3-yl 2-methylprop-2-enoate
CID 22715444
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
CID 87065567
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565
butoxy-dibutyl-ethylsilane
CID 141095554
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420

Frequently Asked Questions

What is the IUPAC name of 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate (CID 175083840) is 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCC)CC[Si](CC)(CCCC)OCCCCC.
What is the InChIKey of 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate?
The InChIKey is XJYRZMRREZYXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3Si/c1-7-11-14-17-24-26(10-4,18-13-9-3)19-16-21(15-12-8-2)25-22(23)20(5)6/h21H,5,7-19H2,1-4,6H3.
What are the key properties of 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate?
1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate has a molecular weight of 384.68 g/mol, XLogP of 7.03, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butyl-ethyl-pentoxysilyl)heptan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 175083840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).