6-methyldodecan-6-yl 4-aminobutanoate

C17H35NO2 — CID 174355900

IUPAC6-methyldodecan-6-yl 4-aminobutanoate
SMILESCCCCCCC(C)(CCCCC)OC(=O)CCCN
InChIInChI=1S/C17H35NO2/c1-4-6-8-10-14-17(3,13-9-7-5-2)20-16(19)12-11-15-18/h4-15,18H2,1-3H3
InChIKeyDMWIDIZJXRFEDB-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.58
Rot. Bonds13

About 6-methyldodecan-6-yl 4-aminobutanoate

6-methyldodecan-6-yl 4-aminobutanoate (PubChem CID 174355900) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 6-methyldodecan-6-yl 4-aminobutanoate.

Molecular Properties

Compound Name6-methyldodecan-6-yl 4-aminobutanoate
PubChem CID174355900
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name6-methyldodecan-6-yl 4-aminobutanoate
SMILESCCCCCCC(C)(CCCCC)OC(=O)CCCN
InChIInChI=1S/C17H35NO2/c1-4-6-8-10-14-17(3,13-9-7-5-2)20-16(19)12-11-15-18/h4-15,18H2,1-3H3
InChIKeyDMWIDIZJXRFEDB-UHFFFAOYSA-N
XLogP4.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.58
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

9-methylnonadecan-9-yl octadecanoate
CID 87086259
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
4-methylheptan-4-yl pentanoate
CID 170214074
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
CID 102118680
tert-butyl dodecanoate;hydrate
CID 159574999
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843
1,1-diaminoethyl octadecanoate
CID 18692830
dodecyl 4-aminobutanoate
CID 71385737
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
tert-butyl octacosanoate
CID 174872722

Frequently Asked Questions

What is the IUPAC name of 6-methyldodecan-6-yl 4-aminobutanoate?
The IUPAC name of 6-methyldodecan-6-yl 4-aminobutanoate (CID 174355900) is 6-methyldodecan-6-yl 4-aminobutanoate.
What is the SMILES notation for 6-methyldodecan-6-yl 4-aminobutanoate?
The canonical SMILES for 6-methyldodecan-6-yl 4-aminobutanoate is CCCCCCC(C)(CCCCC)OC(=O)CCCN.
What is the InChIKey of 6-methyldodecan-6-yl 4-aminobutanoate?
The InChIKey is DMWIDIZJXRFEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-4-6-8-10-14-17(3,13-9-7-5-2)20-16(19)12-11-15-18/h4-15,18H2,1-3H3.
What are the key properties of 6-methyldodecan-6-yl 4-aminobutanoate?
6-methyldodecan-6-yl 4-aminobutanoate has a molecular weight of 285.47 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyldodecan-6-yl 4-aminobutanoate is sourced from PubChem (CID 174355900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).