2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate

C16H29NO3 — CID 167077359

IUPAC2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate
SMILESC=C(CNC(=O)CCC(=O)OCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H29NO3/c1-12(16(5,6)7)10-17-13(18)8-9-14(19)20-11-15(2,3)4/h1,8-11H2,2-7H3,(H,17,18)
InChIKeyKKXDNTUTYRMFAV-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.07
Rot. Bonds6

About 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate

2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate (PubChem CID 167077359) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate
PubChem CID167077359
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate
SMILESC=C(CNC(=O)CCC(=O)OCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H29NO3/c1-12(16(5,6)7)10-17-13(18)8-9-14(19)20-11-15(2,3)4/h1,8-11H2,2-7H3,(H,17,18)
InChIKeyKKXDNTUTYRMFAV-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate?
The IUPAC name of 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate (CID 167077359) is 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate?
The canonical SMILES for 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate is C=C(CNC(=O)CCC(=O)OCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate?
The InChIKey is KKXDNTUTYRMFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(16(5,6)7)10-17-13(18)8-9-14(19)20-11-15(2,3)4/h1,8-11H2,2-7H3,(H,17,18).
What are the key properties of 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate?
2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate has a molecular weight of 283.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[(3,3-dimethyl-2-methylidenebutyl)amino]-4-oxobutanoate is sourced from PubChem (CID 167077359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).