4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid

C31H53NO9Si — CID 174362404

IUPAC4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
SMILESCCCCCOc1ccc(CC=CC(=O)O)cc1OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C31H53NO9Si/c1-5-9-12-22-36-28-20-19-27(17-15-18-30(33)34)26-29(28)37-23-13-10-11-14-24-38-31(35)32-21-16-25-42(39-6-2,40-7-3)41-8-4/h15,18-20,26H,5-14,16-17,21-25H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyJSCMRWPBRSJMLI-UHFFFAOYSA-N
MW611.85 g/mol
LogP6.54
Rot. Bonds26

About 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid

4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid (PubChem CID 174362404) has the molecular formula C31H53NO9Si and a molecular weight of 611.85 g/mol. Its IUPAC name is 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
PubChem CID174362404
Molecular FormulaC31H53NO9Si
Molecular Weight611.85 g/mol
Exact Mass611.35
IUPAC Name4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
SMILESCCCCCOc1ccc(CC=CC(=O)O)cc1OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C31H53NO9Si/c1-5-9-12-22-36-28-20-19-27(17-15-18-30(33)34)26-29(28)37-23-13-10-11-14-24-38-31(35)32-21-16-25-42(39-6-2,40-7-3)41-8-4/h15,18-20,26H,5-14,16-17,21-25H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyJSCMRWPBRSJMLI-UHFFFAOYSA-N
XLogP6.54
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.85
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174360837
4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174373801
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54339385
5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
CID 70023865
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(6-octoxynaphthalen-2-yl)prop-2-enoate
CID 70022186
(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid
CID 70128744
6-(3-triethoxysilylpropylcarbamoyloxy)hexanoic acid
CID 58205270
6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
CID 140988143
(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102012373

Frequently Asked Questions

What is the IUPAC name of 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The IUPAC name of 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid (CID 174362404) is 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid.
What is the SMILES notation for 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The canonical SMILES for 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid is CCCCCOc1ccc(CC=CC(=O)O)cc1OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The InChIKey is JSCMRWPBRSJMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO9Si/c1-5-9-12-22-36-28-20-19-27(17-15-18-30(33)34)26-29(28)37-23-13-10-11-14-24-38-31(35)32-21-16-25-42(39-6-2,40-7-3)41-8-4/h15,18-20,26H,5-14,16-17,21-25H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid has a molecular weight of 611.85 g/mol, XLogP of 6.54, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid is sourced from PubChem (CID 174362404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).