1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate

C39H77NO3 — CID 87218599

IUPAC1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)OC(=O)C(C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-6-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36(41)40-37(8-3)43-38(42)39(4,5)35-33-31-29-27-25-20-18-16-14-12-10-7-2/h37H,6-35H2,1-5H3,(H,40,41)
InChIKeyITTNIGGIINUGIZ-UHFFFAOYSA-N
MW608.05 g/mol
LogP12.76
Rot. Bonds33

About 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate

1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate (PubChem CID 87218599) has the molecular formula C39H77NO3 and a molecular weight of 608.05 g/mol. Its IUPAC name is 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate.

Molecular Properties

Compound Name1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
PubChem CID87218599
Molecular FormulaC39H77NO3
Molecular Weight608.05 g/mol
Exact Mass607.59
IUPAC Name1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)OC(=O)C(C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-6-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36(41)40-37(8-3)43-38(42)39(4,5)35-33-31-29-27-25-20-18-16-14-12-10-7-2/h37H,6-35H2,1-5H3,(H,40,41)
InChIKeyITTNIGGIINUGIZ-UHFFFAOYSA-N
XLogP12.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The IUPAC name of 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate (CID 87218599) is 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate.
What is the SMILES notation for 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The canonical SMILES for 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate is CCCCCCCCCCCCCCCCCC(=O)NC(CC)OC(=O)C(C)(C)CCCCCCCCCCCCCC.
What is the InChIKey of 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The InChIKey is ITTNIGGIINUGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO3/c1-6-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36(41)40-37(8-3)43-38(42)39(4,5)35-33-31-29-27-25-20-18-16-14-12-10-7-2/h37H,6-35H2,1-5H3,(H,40,41).
What are the key properties of 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate has a molecular weight of 608.05 g/mol, XLogP of 12.76, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate is sourced from PubChem (CID 87218599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).