2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate

C28H51NO6 — CID 144583150

IUPAC2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)C(C)(CC)OCCCCCC(=O)C(C)(C)OCC(CC)CCCCC
InChIInChI=1S/C28H51NO6/c1-8-12-14-17-23(9-2)22-35-27(5,6)24(30)18-15-13-16-20-34-28(7,11-4)26(32)29-19-21-33-25(31)10-3/h10,23H,3,8-9,11-22H2,1-2,4-7H3,(H,29,32)
InChIKeyBBBGXDHAWALZKE-UHFFFAOYSA-N
MW497.72 g/mol
LogP5.55
Rot. Bonds22

About 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate

2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate (PubChem CID 144583150) has the molecular formula C28H51NO6 and a molecular weight of 497.72 g/mol. Its IUPAC name is 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate
PubChem CID144583150
Molecular FormulaC28H51NO6
Molecular Weight497.72 g/mol
Exact Mass497.37
IUPAC Name2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)C(C)(CC)OCCCCCC(=O)C(C)(C)OCC(CC)CCCCC
InChIInChI=1S/C28H51NO6/c1-8-12-14-17-23(9-2)22-35-27(5,6)24(30)18-15-13-16-20-34-28(7,11-4)26(32)29-19-21-33-25(31)10-3/h10,23H,3,8-9,11-22H2,1-2,4-7H3,(H,29,32)
InChIKeyBBBGXDHAWALZKE-UHFFFAOYSA-N
XLogP5.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate
CID 138721212
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
6-methyltetradecyl prop-2-enoate
CID 87169125
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
7-methyltridecyl prop-2-enoate
CID 139834261
2-octyldecyl prop-2-enoate
CID 71353023
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362
2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate (CID 144583150) is 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)C(C)(CC)OCCCCCC(=O)C(C)(C)OCC(CC)CCCCC.
What is the InChIKey of 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate?
The InChIKey is BBBGXDHAWALZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO6/c1-8-12-14-17-23(9-2)22-35-27(5,6)24(30)18-15-13-16-20-34-28(7,11-4)26(32)29-19-21-33-25(31)10-3/h10,23H,3,8-9,11-22H2,1-2,4-7H3,(H,29,32).
What are the key properties of 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate?
2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate has a molecular weight of 497.72 g/mol, XLogP of 5.55, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-(2-ethylheptoxy)-7-methyl-6-oxooctoxy]-2-methylbutanoyl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 144583150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).