3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid

C19H29NO6 — CID 101320480

IUPAC3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESC=CCCCCC(=O)N(C(=O)CCCCC=C)C(CC(=O)O)C(=O)OC
InChIInChI=1S/C19H29NO6/c1-4-6-8-10-12-16(21)20(17(22)13-11-9-7-5-2)15(14-18(23)24)19(25)26-3/h4-5,15H,1-2,6-14H2,3H3,(H,23,24)
InChIKeyHYKBCCWKXUXOST-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.85
Rot. Bonds14

About 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid

3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 101320480) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID101320480
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESC=CCCCCC(=O)N(C(=O)CCCCC=C)C(CC(=O)O)C(=O)OC
InChIInChI=1S/C19H29NO6/c1-4-6-8-10-12-16(21)20(17(22)13-11-9-7-5-2)15(14-18(23)24)19(25)26-3/h4-5,15H,1-2,6-14H2,3H3,(H,23,24)
InChIKeyHYKBCCWKXUXOST-UHFFFAOYSA-N
XLogP2.85
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
CID 101320422
sodium 3-[di(hept-6-enoyl)amino]-4-ethenoxy-4-oxobutanoate
CID 101320519
methyl 2-(dimethylamino)non-8-enoate
CID 58307946
3-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid
CID 101320516
(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 91478873
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
dec-9-enoic acid;3-hydroxydec-9-enoic acid
CID 159851284
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
tritriacont-32-enoic acid
CID 54063641
ethyl hept-6-enoate
CID 560341

Frequently Asked Questions

What is the IUPAC name of 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid (CID 101320480) is 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid is C=CCCCCC(=O)N(C(=O)CCCCC=C)C(CC(=O)O)C(=O)OC.
What is the InChIKey of 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is HYKBCCWKXUXOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6/c1-4-6-8-10-12-16(21)20(17(22)13-11-9-7-5-2)15(14-18(23)24)19(25)26-3/h4-5,15H,1-2,6-14H2,3H3,(H,23,24).
What are the key properties of 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid?
3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 367.44 g/mol, XLogP of 2.85, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 101320480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).