tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate

C39H77NO3 — CID 18444114

IUPACtetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)C(C)(C)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-6-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-37(41)40-36(8-3)39(4,5)38(42)43-35-33-31-29-27-25-20-18-16-14-12-10-7-2/h36H,6-35H2,1-5H3,(H,40,41)
InChIKeyBASMDCCGDZBUIQ-UHFFFAOYSA-N
MW608.05 g/mol
LogP12.41
Rot. Bonds33

About tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate

tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate (PubChem CID 18444114) has the molecular formula C39H77NO3 and a molecular weight of 608.05 g/mol. Its IUPAC name is tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate.

Molecular Properties

Compound Nametetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate
PubChem CID18444114
Molecular FormulaC39H77NO3
Molecular Weight608.05 g/mol
Exact Mass607.59
IUPAC Nametetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)C(C)(C)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-6-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-37(41)40-36(8-3)39(4,5)38(42)43-35-33-31-29-27-25-20-18-16-14-12-10-7-2/h36H,6-35H2,1-5H3,(H,40,41)
InChIKeyBASMDCCGDZBUIQ-UHFFFAOYSA-N
XLogP12.41
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 ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate 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 tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate?
The IUPAC name of tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate (CID 18444114) is tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate.
What is the SMILES notation for tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate?
The canonical SMILES for tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate is CCCCCCCCCCCCCCCCCC(=O)NC(CC)C(C)(C)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate?
The InChIKey is BASMDCCGDZBUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO3/c1-6-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-37(41)40-36(8-3)39(4,5)38(42)43-35-33-31-29-27-25-20-18-16-14-12-10-7-2/h36H,6-35H2,1-5H3,(H,40,41).
What are the key properties of tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate?
tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate has a molecular weight of 608.05 g/mol, XLogP of 12.41, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2,2-dimethyl-3-(octadecanoylamino)pentanoate is sourced from PubChem (CID 18444114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).