(4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate

C17H33NO2 — CID 114341582

IUPAC(4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate
SMILESCCCC(CCN)CCC(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C17H33NO2/c1-4-5-14(10-13-18)6-7-16(19)20-15-8-11-17(2,3)12-9-15/h14-15H,4-13,18H2,1-3H3
InChIKeyADRICQRWMYUHKL-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.04
Rot. Bonds8

About (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate

(4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate (PubChem CID 114341582) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate
PubChem CID114341582
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name(4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate
SMILESCCCC(CCN)CCC(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C17H33NO2/c1-4-5-14(10-13-18)6-7-16(19)20-15-8-11-17(2,3)12-9-15/h14-15H,4-13,18H2,1-3H3
InChIKeyADRICQRWMYUHKL-UHFFFAOYSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-dimethylcyclohexyl) 6-amino-4-methylhexanoate
CID 114341414
2-cyclopropylethyl 4-(2-aminoethyl)heptanoate
CID 114157607
cyclopentylmethyl 4-(2-aminoethyl)heptanoate
CID 66323726
(4,4-dimethylcyclohexyl) 4-amino-4-methylpentanoate
CID 114341464
(4,4-dimethylcyclohexyl) 2-hydroxyacetate
CID 131154209
4-(2-aminoethyl)-1-cyclohexylheptan-1-one
CID 116582773
(4,4-dimethylcyclohexyl) 3-amino-2-hydroxypropanoate
CID 114341418
2-[4-(2-aminoethyl)heptanoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82763950
(4,4-dimethylcyclohexyl) 3-(cyclopropylamino)propanoate
CID 114341373
(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
CID 114341456
cyclopentyl 2-aminopentanoate
CID 61278203
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate (CID 114341582) is (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate is CCCC(CCN)CCC(=O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate?
The InChIKey is ADRICQRWMYUHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-4-5-14(10-13-18)6-7-16(19)20-15-8-11-17(2,3)12-9-15/h14-15H,4-13,18H2,1-3H3.
What are the key properties of (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate?
(4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate has a molecular weight of 283.46 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate is sourced from PubChem (CID 114341582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).