4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid

C16H27NO5 — CID 154097579

IUPAC4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCCCCCCCCN1CCOCC1
InChIInChI=1S/C16H27NO5/c18-15(19)7-8-16(20)22-12-6-4-2-1-3-5-9-17-10-13-21-14-11-17/h7-8H,1-6,9-14H2,(H,18,19)
InChIKeyFVDGQACTSCCDJM-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.84
Rot. Bonds11

About 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid

4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid (PubChem CID 154097579) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
PubChem CID154097579
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCCCCCCCCN1CCOCC1
InChIInChI=1S/C16H27NO5/c18-15(19)7-8-16(20)22-12-6-4-2-1-3-5-9-17-10-13-21-14-11-17/h7-8H,1-6,9-14H2,(H,18,19)
InChIKeyFVDGQACTSCCDJM-UHFFFAOYSA-N
XLogP1.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
4-O-(2-morpholin-4-ylethyl) 1-O-pentyl (E)-but-2-enedioate
CID 71711808
4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
CID 123954244
1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid
CID 158699616
(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid
CID 142800259
1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate
CID 158145406
4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122436307
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride
CID 142800262
(Z)-4-amino-4-oxobut-2-enoic acid;2-morpholin-4-ylethanamine
CID 69339798

Frequently Asked Questions

What is the IUPAC name of 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid (CID 154097579) is 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OCCCCCCCCN1CCOCC1.
What is the InChIKey of 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid?
The InChIKey is FVDGQACTSCCDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c18-15(19)7-8-16(20)22-12-6-4-2-1-3-5-9-17-10-13-21-14-11-17/h7-8H,1-6,9-14H2,(H,18,19).
What are the key properties of 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid?
4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid has a molecular weight of 313.39 g/mol, XLogP of 1.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 154097579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).