sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate

C20H28NNaO6 — CID 101320519

IUPACsodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate
SMILESC=CCCCCC(=O)N(C(=O)CCCCC=C)C(CC(=O)[O-])C(=O)OC=C.[Na+]
InChIInChI=1S/C20H29NO6.Na/c1-4-7-9-11-13-17(22)21(18(23)14-12-10-8-5-2)16(15-19(24)25)20(26)27-6-3;/h4-6,16H,1-3,7-15H2,(H,24,25);/q;+1/p-1
InChIKeyFBVYEIHQJZANDE-UHFFFAOYSA-M
MW401.44 g/mol
LogP-0.97
Rot. Bonds15

About sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate

sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate (PubChem CID 101320519) has the molecular formula C20H28NNaO6 and a molecular weight of 401.44 g/mol. Its IUPAC name is sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate
PubChem CID101320519
Molecular FormulaC20H28NNaO6
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Namesodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate
SMILESC=CCCCCC(=O)N(C(=O)CCCCC=C)C(CC(=O)[O-])C(=O)OC=C.[Na+]
InChIInChI=1S/C20H29NO6.Na/c1-4-7-9-11-13-17(22)21(18(23)14-12-10-8-5-2)16(15-19(24)25)20(26)27-6-3;/h4-6,16H,1-3,7-15H2,(H,24,25);/q;+1/p-1
InChIKeyFBVYEIHQJZANDE-UHFFFAOYSA-M
XLogP-0.97
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 101320480
3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
CID 101320422
cobalt;undec-10-enoate
CID 160733678
iron(2+);bis(undec-10-enoate)
CID 89315244
calcium undec-10-enoate
CID 23617473
lithium dec-9-enoate
CID 23716774
3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid
CID 101320516
lithium 2-[methyl(oct-7-enoyl)amino]acetate
CID 102117359
sodium 3-carboxynon-8-enoate
CID 102118555
sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate
CID 87121589
indium(3+);octadec-1-ene;tris(tetradecanoate)
CID 175277283
diethylalumanylium;undec-10-enoate
CID 21401828

Frequently Asked Questions

What is the IUPAC name of sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate?
The IUPAC name of sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate (CID 101320519) is sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate.
What is the SMILES notation for sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate?
The canonical SMILES for sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate is C=CCCCCC(=O)N(C(=O)CCCCC=C)C(CC(=O)[O-])C(=O)OC=C.[Na+].
What is the InChIKey of sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate?
The InChIKey is FBVYEIHQJZANDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29NO6.Na/c1-4-7-9-11-13-17(22)21(18(23)14-12-10-8-5-2)16(15-19(24)25)20(26)27-6-3;/h4-6,16H,1-3,7-15H2,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate?
sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate has a molecular weight of 401.44 g/mol, XLogP of -0.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate is sourced from PubChem (CID 101320519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).