methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate

C15H29NO3 — CID 54890147

IUPACmethyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate
SMILESCCCCCCC(C)(NCC1CCCO1)C(=O)OC
InChIInChI=1S/C15H29NO3/c1-4-5-6-7-10-15(2,14(17)18-3)16-12-13-9-8-11-19-13/h13,16H,4-12H2,1-3H3
InChIKeyNNDIVCZAEKXYHJ-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.66
Rot. Bonds9

About methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate

methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate (PubChem CID 54890147) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate
PubChem CID54890147
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Namemethyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate
SMILESCCCCCCC(C)(NCC1CCCO1)C(=O)OC
InChIInChI=1S/C15H29NO3/c1-4-5-6-7-10-15(2,14(17)18-3)16-12-13-9-8-11-19-13/h13,16H,4-12H2,1-3H3
InChIKeyNNDIVCZAEKXYHJ-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate?
The IUPAC name of methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate (CID 54890147) is methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate.
What is the SMILES notation for methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate?
The canonical SMILES for methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate is CCCCCCC(C)(NCC1CCCO1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate?
The InChIKey is NNDIVCZAEKXYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-5-6-7-10-15(2,14(17)18-3)16-12-13-9-8-11-19-13/h13,16H,4-12H2,1-3H3.
What are the key properties of methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate?
methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate has a molecular weight of 271.40 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(oxolan-2-ylmethylamino)octanoate is sourced from PubChem (CID 54890147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).