3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate

C39H77NO3 — CID 87169707

IUPAC3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2/h5-36H2,1-4H3,(H,40,41)
InChIKeyUWYCCELTCWPEGU-UHFFFAOYSA-N
MW608.05 g/mol
LogP12.41
Rot. Bonds34

About 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate

3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate (PubChem CID 87169707) has the molecular formula C39H77NO3 and a molecular weight of 608.05 g/mol. Its IUPAC name is 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate.

Molecular Properties

Compound Name3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
PubChem CID87169707
Molecular FormulaC39H77NO3
Molecular Weight608.05 g/mol
Exact Mass607.59
IUPAC Name3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2/h5-36H2,1-4H3,(H,40,41)
InChIKeyUWYCCELTCWPEGU-UHFFFAOYSA-N
XLogP12.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The IUPAC name of 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate (CID 87169707) is 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate.
What is the SMILES notation for 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The canonical SMILES for 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate is CCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC.
What is the InChIKey of 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The InChIKey is UWYCCELTCWPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO3/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2/h5-36H2,1-4H3,(H,40,41).
What are the key properties of 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate has a molecular weight of 608.05 g/mol, XLogP of 12.41, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate is sourced from PubChem (CID 87169707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).