1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid

C16H33NO7 — CID 87904285

IUPAC1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid
SMILESCC(O)N(C(C)O)C(C)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C6H15NO3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-4(8)7(5(2)9)6(3)10/h1-8H2,(H,11,12)(H,13,14);4-6,8-10H,1-3H3
InChIKeyBSWPANWMXDHWSK-UHFFFAOYSA-N
MW351.44 g/mol
LogP1.58
Rot. Bonds12

About 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid

1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid (PubChem CID 87904285) has the molecular formula C16H33NO7 and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid.

Molecular Properties

Compound Name1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid
PubChem CID87904285
Molecular FormulaC16H33NO7
Molecular Weight351.44 g/mol
Exact Mass351.23
IUPAC Name1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid
SMILESCC(O)N(C(C)O)C(C)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C6H15NO3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-4(8)7(5(2)9)6(3)10/h1-8H2,(H,11,12)(H,13,14);4-6,8-10H,1-3H3
InChIKeyBSWPANWMXDHWSK-UHFFFAOYSA-N
XLogP1.58
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

1-[bis(1-hydroxyethyl)amino]ethanol;tetradecanoic acid
CID 87531971
1-[bis(1-hydroxyethyl)amino]ethanol;pentanoic acid
CID 173189081
1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
CID 87844912
ethane-1,1-diol;hexanedioic acid
CID 160553867
heptanedioic acid;1-(methylamino)ethanol
CID 174510422
hexanedioic acid;1-(1-hydroxyethylamino)ethanol
CID 87300417
decanoic acid;1-(dimethylamino)ethanol
CID 173031587
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
methanol;tridecanedioic acid
CID 175511493
20-(1-hydroxyethylamino)-20-oxoicosanoic acid
CID 137417852
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid?
The IUPAC name of 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid (CID 87904285) is 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid.
What is the SMILES notation for 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid?
The canonical SMILES for 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid is CC(O)N(C(C)O)C(C)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid?
The InChIKey is BSWPANWMXDHWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C6H15NO3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-4(8)7(5(2)9)6(3)10/h1-8H2,(H,11,12)(H,13,14);4-6,8-10H,1-3H3.
What are the key properties of 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid?
1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid has a molecular weight of 351.44 g/mol, XLogP of 1.58, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid is sourced from PubChem (CID 87904285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).