2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid

C17H29NO5 — CID 154077710

IUPAC2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)C(C(=O)O)=C(CCCCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C17H29NO5/c1-13(2)15(17(21)22)14(16(19)20)7-5-3-4-6-8-18-9-11-23-12-10-18/h13H,3-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWLVHBOXZIZSEHK-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.39
Rot. Bonds10

About 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid

2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid (PubChem CID 154077710) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid
PubChem CID154077710
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)C(C(=O)O)=C(CCCCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C17H29NO5/c1-13(2)15(17(21)22)14(16(19)20)7-5-3-4-6-8-18-9-11-23-12-10-18/h13H,3-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWLVHBOXZIZSEHK-UHFFFAOYSA-N
XLogP2.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid
CID 154077862
2-(2-methylbutyl)-3-(4-morpholin-4-ylbutyl)but-2-enedioic acid
CID 154077740
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid
CID 154077832
2-methyl-5-morpholin-4-ylpentanoic acid
CID 20751269
N-methyl-7-morpholin-4-ylheptanamide
CID 176680363
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
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
ethane;N-methyl-7-morpholin-4-ylheptanamide
CID 176680362
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 15145347
1-morpholin-4-yl-10-propan-2-ylsulfonyldecan-5-one
CID 58144026

Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid?
The IUPAC name of 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid (CID 154077710) is 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid is CC(C)C(C(=O)O)=C(CCCCCCN1CCOCC1)C(=O)O.
What is the InChIKey of 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid?
The InChIKey is WLVHBOXZIZSEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-13(2)15(17(21)22)14(16(19)20)7-5-3-4-6-8-18-9-11-23-12-10-18/h13H,3-12H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid?
2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid has a molecular weight of 327.42 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 154077710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).