butanedioic acid;1-(dimethylamino)ethanol

C8H17NO5 — CID 87203618

IUPACbutanedioic acid;1-(dimethylamino)ethanol
SMILESCC(O)N(C)C.O=C(O)CCC(=O)O
InChIInChI=1S/C4H11NO.C4H6O4/c1-4(6)5(2)3;5-3(6)1-2-4(7)8/h4,6H,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHJHRTMIGQLHICJ-UHFFFAOYSA-N
MW207.23 g/mol
LogP-0.18
Rot. Bonds4

About butanedioic acid;1-(dimethylamino)ethanol

butanedioic acid;1-(dimethylamino)ethanol (PubChem CID 87203618) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is butanedioic acid;1-(dimethylamino)ethanol.

Molecular Properties

Compound Namebutanedioic acid;1-(dimethylamino)ethanol
PubChem CID87203618
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Namebutanedioic acid;1-(dimethylamino)ethanol
SMILESCC(O)N(C)C.O=C(O)CCC(=O)O
InChIInChI=1S/C4H11NO.C4H6O4/c1-4(6)5(2)3;5-3(6)1-2-4(7)8/h4,6H,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHJHRTMIGQLHICJ-UHFFFAOYSA-N
XLogP-0.18
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

decanoic acid;1-(dimethylamino)ethanol
CID 173031587
1-(dimethylamino)ethanol;2-hydroxypropanoic acid
CID 21124980
(1S)-1-(dimethylamino)ethanol
CID 93477761
(1R)-1-(dimethylamino)ethanol
CID 93477762
(4R)-4-(dimethylamino)pentanoic acid
CID 92669584
4-(dimethylamino)pentanoic acid
CID 18442969
4-[2-hydroxypropyl(methyl)amino]pentanoic acid
CID 62332604
1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid
CID 87904285
ethane-1,1-diol;hexanedioic acid
CID 160553867
4-[ethyl(methyl)amino]pentanoic acid
CID 62214342
1-[bis(1-hydroxyethyl)amino]ethanol;pentanoic acid
CID 173189081
azane;butanedioic acid;methanol
CID 131741728

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-(dimethylamino)ethanol?
The IUPAC name of butanedioic acid;1-(dimethylamino)ethanol (CID 87203618) is butanedioic acid;1-(dimethylamino)ethanol.
What is the SMILES notation for butanedioic acid;1-(dimethylamino)ethanol?
The canonical SMILES for butanedioic acid;1-(dimethylamino)ethanol is CC(O)N(C)C.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-(dimethylamino)ethanol?
The InChIKey is HJHRTMIGQLHICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO.C4H6O4/c1-4(6)5(2)3;5-3(6)1-2-4(7)8/h4,6H,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-(dimethylamino)ethanol?
butanedioic acid;1-(dimethylamino)ethanol has a molecular weight of 207.23 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-(dimethylamino)ethanol is sourced from PubChem (CID 87203618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).