(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate

C32H57NO6Si — CID 102012373

IUPAC(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)ONCCC[Si](OCC)(OCC)OCC)cc1
InChIInChI=1S/C32H57NO6Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-28-35-31-24-21-30(22-25-31)23-26-32(34)39-33-27-20-29-40(36-6-2,37-7-3)38-8-4/h21-26,33H,5-20,27-29H2,1-4H3/b26-23+
InChIKeyDTAGNVDIRPFBPI-WNAAXNPUSA-N
MW579.90 g/mol
LogP8.27
Rot. Bonds27

About (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate

(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate (PubChem CID 102012373) has the molecular formula C32H57NO6Si and a molecular weight of 579.90 g/mol. Its IUPAC name is (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
PubChem CID102012373
Molecular FormulaC32H57NO6Si
Molecular Weight579.90 g/mol
Exact Mass579.40
IUPAC Name(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)ONCCC[Si](OCC)(OCC)OCC)cc1
InChIInChI=1S/C32H57NO6Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-28-35-31-24-21-30(22-25-31)23-26-32(34)39-33-27-20-29-40(36-6-2,37-7-3)38-8-4/h21-26,33H,5-20,27-29H2,1-4H3/b26-23+
InChIKeyDTAGNVDIRPFBPI-WNAAXNPUSA-N
XLogP8.27
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.90
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001

Frequently Asked Questions

What is the IUPAC name of (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?
The IUPAC name of (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate (CID 102012373) is (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)ONCCC[Si](OCC)(OCC)OCC)cc1.
What is the InChIKey of (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?
The InChIKey is DTAGNVDIRPFBPI-WNAAXNPUSA-N. The full InChI is InChI=1S/C32H57NO6Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-28-35-31-24-21-30(22-25-31)23-26-32(34)39-33-27-20-29-40(36-6-2,37-7-3)38-8-4/h21-26,33H,5-20,27-29H2,1-4H3/b26-23+.
What are the key properties of (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?
(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate has a molecular weight of 579.90 g/mol, XLogP of 8.27, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102012373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).