2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate

C24H45NO4 — CID 171651386

IUPAC2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-24(27)29-21-20-28-23(26)22(2)3/h2,4-21H2,1,3H3,(H,25,27)
InChIKeyATWJGSCVDXBDGU-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.70
Rot. Bonds20

About 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate

2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate (PubChem CID 171651386) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
PubChem CID171651386
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-24(27)29-21-20-28-23(26)22(2)3/h2,4-21H2,1,3H3,(H,25,27)
InChIKeyATWJGSCVDXBDGU-UHFFFAOYSA-N
XLogP6.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
[2-oxo-2-(tetradecylamino)ethyl] 2-methylprop-2-enoate
CID 171651399
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
azane;octyl N-octylcarbamate
CID 175531380

Frequently Asked Questions

What is the IUPAC name of 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate (CID 171651386) is 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The InChIKey is ATWJGSCVDXBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-24(27)29-21-20-28-23(26)22(2)3/h2,4-21H2,1,3H3,(H,25,27).
What are the key properties of 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate has a molecular weight of 411.63 g/mol, XLogP of 6.70, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 171651386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).