2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one

C16H31NO4 — CID 130383885

IUPAC2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one
SMILESCC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(C)O
InChIInChI=1S/C16H31NO4/c1-12(18)10-17(11-13(2)19)8-6-5-7-15-14(20)9-16(3,4)21-15/h12-13,15,18-19H,5-11H2,1-4H3
InChIKeyQEJFIJAPWQACCX-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.36
Rot. Bonds9

About 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one

2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one (PubChem CID 130383885) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one.

Molecular Properties

Compound Name2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one
PubChem CID130383885
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one
SMILESCC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(C)O
InChIInChI=1S/C16H31NO4/c1-12(18)10-17(11-13(2)19)8-6-5-7-15-14(20)9-16(3,4)21-15/h12-13,15,18-19H,5-11H2,1-4H3
InChIKeyQEJFIJAPWQACCX-UHFFFAOYSA-N
XLogP1.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The IUPAC name of 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one (CID 130383885) is 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one.
What is the SMILES notation for 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The canonical SMILES for 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one is CC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(C)O.
What is the InChIKey of 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The InChIKey is QEJFIJAPWQACCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-12(18)10-17(11-13(2)19)8-6-5-7-15-14(20)9-16(3,4)21-15/h12-13,15,18-19H,5-11H2,1-4H3.
What are the key properties of 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one?
2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one has a molecular weight of 301.43 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one is sourced from PubChem (CID 130383885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).