(4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate

C16H31NO2 — CID 114341466

IUPAC(4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate
SMILESCC(C)(C)CC(N)CC(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C16H31NO2/c1-15(2,3)11-12(17)10-14(18)19-13-6-8-16(4,5)9-7-13/h12-13H,6-11,17H2,1-5H3
InChIKeyWJTFFKGAPGZMCR-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.65
Rot. Bonds4

About (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate

(4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate (PubChem CID 114341466) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate
PubChem CID114341466
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate
SMILESCC(C)(C)CC(N)CC(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C16H31NO2/c1-15(2,3)11-12(17)10-14(18)19-13-6-8-16(4,5)9-7-13/h12-13H,6-11,17H2,1-5H3
InChIKeyWJTFFKGAPGZMCR-UHFFFAOYSA-N
XLogP3.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-dimethylcyclohexyl) 4-amino-4-methylpentanoate
CID 114341464
(4,4-dimethylcyclohexyl) 2-hydroxyacetate
CID 131154209
(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
CID 114341456
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
(4,4-dimethylcyclohexyl) 3-amino-2-hydroxypropanoate
CID 114341418
(4,4-dimethylcyclohexyl) 6-amino-4-methylhexanoate
CID 114341414
tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
CID 126559741
(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate
CID 164738028
5-amino-1-cyclopropyl-7,7-dimethyloctan-3-one
CID 116614733
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
3-amino-5,5-dimethyl-N-[1-(trifluoromethyl)cyclopropyl]hexanamide
CID 106213349

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate (CID 114341466) is (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate is CC(C)(C)CC(N)CC(=O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate?
The InChIKey is WJTFFKGAPGZMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-15(2,3)11-12(17)10-14(18)19-13-6-8-16(4,5)9-7-13/h12-13H,6-11,17H2,1-5H3.
What are the key properties of (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate?
(4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate has a molecular weight of 269.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate is sourced from PubChem (CID 114341466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).