butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate

C16H31NO4 — CID 91716734

IUPACbutyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-5-6-12-20-14(18)10-8-7-9-11-17-15(19)21-13-16(2,3)4/h5-13H2,1-4H3,(H,17,19)
InChIKeyPCMRDZDTSJKLII-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.66
Rot. Bonds10

About butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate

butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (PubChem CID 91716734) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebutyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
PubChem CID91716734
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namebutyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-5-6-12-20-14(18)10-8-7-9-11-17-15(19)21-13-16(2,3)4/h5-13H2,1-4H3,(H,17,19)
InChIKeyPCMRDZDTSJKLII-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723
octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709747
decyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709553
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate
CID 59164011
2-methylpropyl 6-(butoxycarbonylamino)hexanoate
CID 91734843

Frequently Asked Questions

What is the IUPAC name of butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The IUPAC name of butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate (CID 91716734) is butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate.
What is the SMILES notation for butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The canonical SMILES for butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is CCCCOC(=O)CCCCCNC(=O)OCC(C)(C)C.
What is the InChIKey of butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The InChIKey is PCMRDZDTSJKLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-6-12-20-14(18)10-8-7-9-11-17-15(19)21-13-16(2,3)4/h5-13H2,1-4H3,(H,17,19).
What are the key properties of butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate?
butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate has a molecular weight of 301.43 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate is sourced from PubChem (CID 91716734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).