3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid

C20H29NO6 — CID 101320516

IUPAC3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid
SMILESC=COC(=O)C(CC(=O)O)N(C(=O)CC/C=C/CC)C(=O)CC/C=C/CC
InChIInChI=1S/C20H29NO6/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/h6-10,16H,3-5,11-15H2,1-2H3,(H,24,25)/b9-7+,10-8+
InChIKeyMVVCAYZNICWFQT-FIFLTTCUSA-N
MW379.45 g/mol
LogP3.36
Rot. Bonds13

About 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid

3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid (PubChem CID 101320516) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid
PubChem CID101320516
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid
SMILESC=COC(=O)C(CC(=O)O)N(C(=O)CC/C=C/CC)C(=O)CC/C=C/CC
InChIInChI=1S/C20H29NO6/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/h6-10,16H,3-5,11-15H2,1-2H3,(H,24,25)/b9-7+,10-8+
InChIKeyMVVCAYZNICWFQT-FIFLTTCUSA-N
XLogP3.36
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid
CID 101320536
3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
CID 101320422
3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 101320480
sodium 2-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate
CID 101320565
sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate
CID 101320519
hept-4-enoic acid;hydrochloride
CID 143782457
3-hydroxyundeca-4,8-dienoic acid
CID 57374118
(4E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 132895583
(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 13034934
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid?
The IUPAC name of 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid (CID 101320516) is 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid is C=COC(=O)C(CC(=O)O)N(C(=O)CC/C=C/CC)C(=O)CC/C=C/CC.
What is the InChIKey of 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid?
The InChIKey is MVVCAYZNICWFQT-FIFLTTCUSA-N. The full InChI is InChI=1S/C20H29NO6/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/h6-10,16H,3-5,11-15H2,1-2H3,(H,24,25)/b9-7+,10-8+.
What are the key properties of 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid?
3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid has a molecular weight of 379.45 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid is sourced from PubChem (CID 101320516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).