heptanedioic acid;1-(methylamino)ethanol

C10H21NO5 — CID 174510422

IUPACheptanedioic acid;1-(methylamino)ethanol
SMILESCNC(C)O.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C7H12O4.C3H9NO/c8-6(9)4-2-1-3-5-7(10)11;1-3(5)4-2/h1-5H2,(H,8,9)(H,10,11);3-5H,1-2H3
InChIKeyHDOWBJNVRDDMAB-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.65
Rot. Bonds7

About heptanedioic acid;1-(methylamino)ethanol

heptanedioic acid;1-(methylamino)ethanol (PubChem CID 174510422) has the molecular formula C10H21NO5 and a molecular weight of 235.28 g/mol. Its IUPAC name is heptanedioic acid;1-(methylamino)ethanol.

Molecular Properties

Compound Nameheptanedioic acid;1-(methylamino)ethanol
PubChem CID174510422
Molecular FormulaC10H21NO5
Molecular Weight235.28 g/mol
Exact Mass235.14
IUPAC Nameheptanedioic acid;1-(methylamino)ethanol
SMILESCNC(C)O.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C7H12O4.C3H9NO/c8-6(9)4-2-1-3-5-7(10)11;1-3(5)4-2/h1-5H2,(H,8,9)(H,10,11);3-5H,1-2H3
InChIKeyHDOWBJNVRDDMAB-UHFFFAOYSA-N
XLogP0.65
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexanoic acid;1-(methylamino)ethanol
CID 173051508
hexanedioic acid;1-(1-hydroxyethylamino)ethanol
CID 87300417
ethane-1,1-diol;hexanedioic acid
CID 160553867
1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid
CID 87904285
20-(1-hydroxyethylamino)-20-oxoicosanoic acid
CID 137417852
16-methylheptadecanoic acid
CID 87200881
1-(methylamino)ethanol;propanoic acid
CID 173051443
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
19-hydroxyicosanoic acid
CID 14535566
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
20-hydroxyhenicosanoic acid
CID 19591814

Frequently Asked Questions

What is the IUPAC name of heptanedioic acid;1-(methylamino)ethanol?
The IUPAC name of heptanedioic acid;1-(methylamino)ethanol (CID 174510422) is heptanedioic acid;1-(methylamino)ethanol.
What is the SMILES notation for heptanedioic acid;1-(methylamino)ethanol?
The canonical SMILES for heptanedioic acid;1-(methylamino)ethanol is CNC(C)O.O=C(O)CCCCCC(=O)O.
What is the InChIKey of heptanedioic acid;1-(methylamino)ethanol?
The InChIKey is HDOWBJNVRDDMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C3H9NO/c8-6(9)4-2-1-3-5-7(10)11;1-3(5)4-2/h1-5H2,(H,8,9)(H,10,11);3-5H,1-2H3.
What are the key properties of heptanedioic acid;1-(methylamino)ethanol?
heptanedioic acid;1-(methylamino)ethanol has a molecular weight of 235.28 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptanedioic acid;1-(methylamino)ethanol is sourced from PubChem (CID 174510422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).