sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate

C21H30NNaO6 — CID 101320567

IUPACsodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate
SMILESC/C=C/CCCC(=O)N(C(=O)CCC/C=C/C)C(CC(=O)O/C=C/C)C(=O)[O-].[Na+]
InChIInChI=1S/C21H31NO6.Na/c1-4-7-9-11-13-18(23)22(19(24)14-12-10-8-5-2)17(21(26)27)16-20(25)28-15-6-3;/h4-8,15,17H,9-14,16H2,1-3H3,(H,26,27);/q;+1/p-1/b7-4+,8-5+,15-6+;
InChIKeyPPZYKEDRQJRMDV-VNJVZBASSA-M
MW415.46 g/mol
LogP-0.58
Rot. Bonds13

About sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate

sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate (PubChem CID 101320567) has the molecular formula C21H30NNaO6 and a molecular weight of 415.46 g/mol. Its IUPAC name is sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate.

Molecular Properties

Compound Namesodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate
PubChem CID101320567
Molecular FormulaC21H30NNaO6
Molecular Weight415.46 g/mol
Exact Mass415.20
IUPAC Namesodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate
SMILESC/C=C/CCCC(=O)N(C(=O)CCC/C=C/C)C(CC(=O)O/C=C/C)C(=O)[O-].[Na+]
InChIInChI=1S/C21H31NO6.Na/c1-4-7-9-11-13-18(23)22(19(24)14-12-10-8-5-2)17(21(26)27)16-20(25)28-15-6-3;/h4-8,15,17H,9-14,16H2,1-3H3,(H,26,27);/q;+1/p-1/b7-4+,8-5+,15-6+;
InChIKeyPPZYKEDRQJRMDV-VNJVZBASSA-M
XLogP-0.58
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 5-0.58
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

sodium 2-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate
CID 101320565
3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
CID 101320422
bis(prop-1-enyl) pentanedioate
CID 91189308
prop-1-enyl (Z)-octadec-9-enoate
CID 139967723
sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate
CID 101320519
1-hydroxyethyl (Z)-hept-5-enoate
CID 142426639
calcium 2-[(E)-hex-4-enyl]butanedioate
CID 102118568
sodium;hept-5-enoic acid;hydride
CID 174384913
methyl undeca-5,9-dienoate
CID 57288687
(E)-hept-5-enamide
CID 18415105
(E)-2-methylnon-7-en-3-one
CID 88707157
(2E,12E)-8-(dimethylamino)tetradeca-2,12-dien-7-one
CID 15416354

Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate?
The IUPAC name of sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate (CID 101320567) is sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate.
What is the SMILES notation for sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate?
The canonical SMILES for sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate is C/C=C/CCCC(=O)N(C(=O)CCC/C=C/C)C(CC(=O)O/C=C/C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate?
The InChIKey is PPZYKEDRQJRMDV-VNJVZBASSA-M. The full InChI is InChI=1S/C21H31NO6.Na/c1-4-7-9-11-13-18(23)22(19(24)14-12-10-8-5-2)17(21(26)27)16-20(25)28-15-6-3;/h4-8,15,17H,9-14,16H2,1-3H3,(H,26,27);/q;+1/p-1/b7-4+,8-5+,15-6+;.
What are the key properties of sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate?
sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate has a molecular weight of 415.46 g/mol, XLogP of -0.58, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate is sourced from PubChem (CID 101320567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).