4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal

C19H25NO7 — CID 137478860

IUPAC4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal
SMILESCC1(C)OC(=O)C(=C/C(O)=C/C=C/N(CCCC=O)CCCC=O)C(=O)O1
InChIInChI=1S/C19H25NO7/c1-19(2)26-17(24)16(18(25)27-19)14-15(23)8-7-11-20(9-3-5-12-21)10-4-6-13-22/h7-8,11-14,23H,3-6,9-10H2,1-2H3/b11-7+,15-8-
InChIKeyWLKUQNDPNJCJEJ-WOJXAIDLSA-N
MW379.41 g/mol
LogP1.96
Rot. Bonds11

About 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal

4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal (PubChem CID 137478860) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal.

Molecular Properties

Compound Name4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal
PubChem CID137478860
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal
SMILESCC1(C)OC(=O)C(=C/C(O)=C/C=C/N(CCCC=O)CCCC=O)C(=O)O1
InChIInChI=1S/C19H25NO7/c1-19(2)26-17(24)16(18(25)27-19)14-15(23)8-7-11-20(9-3-5-12-21)10-4-6-13-22/h7-8,11-14,23H,3-6,9-10H2,1-2H3/b11-7+,15-8-
InChIKeyWLKUQNDPNJCJEJ-WOJXAIDLSA-N
XLogP1.96
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal?
The IUPAC name of 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal (CID 137478860) is 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal.
What is the SMILES notation for 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal?
The canonical SMILES for 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal is CC1(C)OC(=O)C(=C/C(O)=C/C=C/N(CCCC=O)CCCC=O)C(=O)O1.
What is the InChIKey of 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal?
The InChIKey is WLKUQNDPNJCJEJ-WOJXAIDLSA-N. The full InChI is InChI=1S/C19H25NO7/c1-19(2)26-17(24)16(18(25)27-19)14-15(23)8-7-11-20(9-3-5-12-21)10-4-6-13-22/h7-8,11-14,23H,3-6,9-10H2,1-2H3/b11-7+,15-8-.
What are the key properties of 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal?
4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal has a molecular weight of 379.41 g/mol, XLogP of 1.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1E,3Z)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxypenta-1,3-dienyl]-(4-oxobutyl)amino]butanal is sourced from PubChem (CID 137478860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).