[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate

C21H41NO4 — CID 57188346

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)ONC(=O)OC(C)(C)C
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)26-22-20(24)25-21(2,3)4/h5-18H2,1-4H3,(H,22,24)
InChIKeyQWXGBPJIZXABRY-UHFFFAOYSA-N
MW371.56 g/mol
LogP6.45
Rot. Bonds14

About [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate

[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate (PubChem CID 57188346) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
PubChem CID57188346
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)ONC(=O)OC(C)(C)C
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)26-22-20(24)25-21(2,3)4/h5-18H2,1-4H3,(H,22,24)
InChIKeyQWXGBPJIZXABRY-UHFFFAOYSA-N
XLogP6.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate with MolForge

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

Launch Full Analysis

Related Compounds

(methoxycarbonylamino) octanoate
CID 87952242
(ethoxycarbonylamino) pentadecanoate
CID 175508172
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
acetamido hexanoate
CID 57050446
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl octanoate;oxalic acid
CID 175523196

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate (CID 57188346) is [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate is CCCCCCCCCCCCCCCC(=O)ONC(=O)OC(C)(C)C.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate?
The InChIKey is QWXGBPJIZXABRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)26-22-20(24)25-21(2,3)4/h5-18H2,1-4H3,(H,22,24).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate?
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate has a molecular weight of 371.56 g/mol, XLogP of 6.45, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate is sourced from PubChem (CID 57188346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).