6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate

C34H59NO9Si — CID 140988134

IUPAC6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC)cc1OC
InChIInChI=1S/C34H59NO9Si/c1-6-10-11-12-13-16-25-39-31-22-20-30(29-32(31)38-5)21-23-33(36)40-26-17-14-15-18-27-41-34(37)35-24-19-28-45(42-7-2,43-8-3)44-9-4/h20-23,29H,6-19,24-28H2,1-5H3,(H,35,37)/b23-21+
InChIKeyRLSDYQUENNUJAO-XTQSDGFTSA-N
MW653.93 g/mol
LogP7.72
Rot. Bonds28

About 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate

6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate (PubChem CID 140988134) has the molecular formula C34H59NO9Si and a molecular weight of 653.93 g/mol. Its IUPAC name is 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
PubChem CID140988134
Molecular FormulaC34H59NO9Si
Molecular Weight653.93 g/mol
Exact Mass653.40
IUPAC Name6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC)cc1OC
InChIInChI=1S/C34H59NO9Si/c1-6-10-11-12-13-16-25-39-31-22-20-30(29-32(31)38-5)21-23-33(36)40-26-17-14-15-18-27-41-34(37)35-24-19-28-45(42-7-2,43-8-3)44-9-4/h20-23,29H,6-19,24-28H2,1-5H3,(H,35,37)/b23-21+
InChIKeyRLSDYQUENNUJAO-XTQSDGFTSA-N
XLogP7.72
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.93
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54339385
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(6-octoxynaphthalen-2-yl)prop-2-enoate
CID 70022186
5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
CID 70023865
6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
CID 140988143
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174362404
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822

Frequently Asked Questions

What is the IUPAC name of 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate?
The IUPAC name of 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate (CID 140988134) is 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate.
What is the SMILES notation for 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate?
The canonical SMILES for 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate is CCCCCCCCOc1ccc(/C=C/C(=O)OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC)cc1OC.
What is the InChIKey of 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate?
The InChIKey is RLSDYQUENNUJAO-XTQSDGFTSA-N. The full InChI is InChI=1S/C34H59NO9Si/c1-6-10-11-12-13-16-25-39-31-22-20-30(29-32(31)38-5)21-23-33(36)40-26-17-14-15-18-27-41-34(37)35-24-19-28-45(42-7-2,43-8-3)44-9-4/h20-23,29H,6-19,24-28H2,1-5H3,(H,35,37)/b23-21+.
What are the key properties of 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate?
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate has a molecular weight of 653.93 g/mol, XLogP of 7.72, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate is sourced from PubChem (CID 140988134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).