3-aminopropyl 2,2-dimethylhexanoate

C11H23NO2 — CID 130456484

IUPAC3-aminopropyl 2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)OCCCN
InChIInChI=1S/C11H23NO2/c1-4-5-7-11(2,3)10(13)14-9-6-8-12/h4-9,12H2,1-3H3
InChIKeyLTHIFKTUXBCRGC-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.09
Rot. Bonds7

About 3-aminopropyl 2,2-dimethylhexanoate

3-aminopropyl 2,2-dimethylhexanoate (PubChem CID 130456484) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is 3-aminopropyl 2,2-dimethylhexanoate.

Molecular Properties

Compound Name3-aminopropyl 2,2-dimethylhexanoate
PubChem CID130456484
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name3-aminopropyl 2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)OCCCN
InChIInChI=1S/C11H23NO2/c1-4-5-7-11(2,3)10(13)14-9-6-8-12/h4-9,12H2,1-3H3
InChIKeyLTHIFKTUXBCRGC-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
heptyl 2,2-dimethylpentanoate
CID 138486216
propyl 2,2-dimethylhexadecanoate
CID 57107993
chloromethyl 2,2-dimethylhexanoate
CID 87893162
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
pentyl 2,2-dimethylbutanoate
CID 59940538
(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87359088
tridecyl 2,2-dimethylbutanoate
CID 59651442

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2,2-dimethylhexanoate?
The IUPAC name of 3-aminopropyl 2,2-dimethylhexanoate (CID 130456484) is 3-aminopropyl 2,2-dimethylhexanoate.
What is the SMILES notation for 3-aminopropyl 2,2-dimethylhexanoate?
The canonical SMILES for 3-aminopropyl 2,2-dimethylhexanoate is CCCCC(C)(C)C(=O)OCCCN.
What is the InChIKey of 3-aminopropyl 2,2-dimethylhexanoate?
The InChIKey is LTHIFKTUXBCRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-4-5-7-11(2,3)10(13)14-9-6-8-12/h4-9,12H2,1-3H3.
What are the key properties of 3-aminopropyl 2,2-dimethylhexanoate?
3-aminopropyl 2,2-dimethylhexanoate has a molecular weight of 201.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2,2-dimethylhexanoate is sourced from PubChem (CID 130456484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).