butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate

C16H31NO4 — CID 91732860

IUPACbutyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)C(CCCC)NC(=O)OCC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-6-8-10-13(14(18)20-11-9-7-2)17-15(19)21-12-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,19)
InChIKeyLZJFHSBXECYPRN-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.66
Rot. Bonds9

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

butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate (PubChem CID 91732860) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebutyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
PubChem CID91732860
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namebutyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)C(CCCC)NC(=O)OCC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-6-8-10-13(14(18)20-11-9-7-2)17-15(19)21-12-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,19)
InChIKeyLZJFHSBXECYPRN-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
CID 91729816
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
CID 91696071
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate
CID 91729869
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
propyl 2-(2-methylpropoxycarbonylamino)hexanoate
CID 91729852

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The IUPAC name of butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate (CID 91732860) is butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate.
What is the SMILES notation for butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The canonical SMILES for butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate is CCCCOC(=O)C(CCCC)NC(=O)OCC(C)(C)C.
What is the InChIKey of butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate?
The InChIKey is LZJFHSBXECYPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-6-8-10-13(14(18)20-11-9-7-2)17-15(19)21-12-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,19).
What are the key properties of butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate?
butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate has a molecular weight of 301.43 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate is sourced from PubChem (CID 91732860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).