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

C34H67NO4 — CID 130377605

IUPAC2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one
SMILESCCCCCCCCCCC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(O)CCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-5-7-9-11-13-15-17-19-23-30(36)28-35(26-22-21-25-33-32(38)27-34(3,4)39-33)29-31(37)24-20-18-16-14-12-10-8-6-2/h30-31,33,36-37H,5-29H2,1-4H3
InChIKeyXMSPGWDDCPYJKG-UHFFFAOYSA-N
MW553.91 g/mol
LogP8.38
Rot. Bonds27

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

2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one (PubChem CID 130377605) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one.

Molecular Properties

Compound Name2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one
PubChem CID130377605
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC Name2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one
SMILESCCCCCCCCCCC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(O)CCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-5-7-9-11-13-15-17-19-23-30(36)28-35(26-22-21-25-33-32(38)27-34(3,4)39-33)29-31(37)24-20-18-16-14-12-10-8-6-2/h30-31,33,36-37H,5-29H2,1-4H3
InChIKeyXMSPGWDDCPYJKG-UHFFFAOYSA-N
XLogP8.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The IUPAC name of 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one (CID 130377605) is 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one.
What is the SMILES notation for 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The canonical SMILES for 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one is CCCCCCCCCCC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(O)CCCCCCCCCC.
What is the InChIKey of 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The InChIKey is XMSPGWDDCPYJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4/c1-5-7-9-11-13-15-17-19-23-30(36)28-35(26-22-21-25-33-32(38)27-34(3,4)39-33)29-31(37)24-20-18-16-14-12-10-8-6-2/h30-31,33,36-37H,5-29H2,1-4H3.
What are the key properties of 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one?
2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one has a molecular weight of 553.91 g/mol, XLogP of 8.38, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one is sourced from PubChem (CID 130377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).