3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid

C19H27NO6 — CID 101320422

IUPAC3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
SMILESC=CCCCC(=O)N(C(=O)CCCC=C)C(CC(=O)O)C(=O)O/C=C/C
InChIInChI=1S/C19H27NO6/c1-4-7-9-11-16(21)20(17(22)12-10-8-5-2)15(14-18(23)24)19(25)26-13-6-3/h4-6,13,15H,1-2,7-12,14H2,3H3,(H,23,24)/b13-6+
InChIKeyBZFZGFVBDHUDOA-AWNIVKPZSA-N
MW365.43 g/mol
LogP2.97
Rot. Bonds13

About 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid

3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid (PubChem CID 101320422) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid.

Molecular Properties

Compound Name3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
PubChem CID101320422
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
SMILESC=CCCCC(=O)N(C(=O)CCCC=C)C(CC(=O)O)C(=O)O/C=C/C
InChIInChI=1S/C19H27NO6/c1-4-7-9-11-16(21)20(17(22)12-10-8-5-2)15(14-18(23)24)19(25)26-13-6-3/h4-6,13,15H,1-2,7-12,14H2,3H3,(H,23,24)/b13-6+
InChIKeyBZFZGFVBDHUDOA-AWNIVKPZSA-N
XLogP2.97
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate
CID 101320519
3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid
CID 101320516
sodium 2-[bis[(E)-hept-5-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate
CID 101320567
(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 91478873
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
4,4-dideuterionon-8-enoic acid
CID 10820841
(3E)-3-ethylideneoct-7-enoic acid
CID 22672889
3-hydroxydec-9-enoic acid
CID 19010677
2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid
CID 101281431
3-pent-4-enoxypropanoic acid
CID 10034873
ethylideneurea;undec-10-enoic acid
CID 159342465

Frequently Asked Questions

What is the IUPAC name of 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid?
The IUPAC name of 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid (CID 101320422) is 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid.
What is the SMILES notation for 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid?
The canonical SMILES for 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid is C=CCCCC(=O)N(C(=O)CCCC=C)C(CC(=O)O)C(=O)O/C=C/C.
What is the InChIKey of 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid?
The InChIKey is BZFZGFVBDHUDOA-AWNIVKPZSA-N. The full InChI is InChI=1S/C19H27NO6/c1-4-7-9-11-16(21)20(17(22)12-10-8-5-2)15(14-18(23)24)19(25)26-13-6-3/h4-6,13,15H,1-2,7-12,14H2,3H3,(H,23,24)/b13-6+.
What are the key properties of 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid?
3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid is sourced from PubChem (CID 101320422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).