(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate

C17H31NO2 — CID 175429769

IUPAC(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
SMILESCCCCCCCCC(=O)OC12CCC(N)(CC1)CC2
InChIInChI=1S/C17H31NO2/c1-2-3-4-5-6-7-8-15(19)20-17-12-9-16(18,10-13-17)11-14-17/h2-14,18H2,1H3
InChIKeyXYVAZMMCIBOKRD-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.08
Rot. Bonds8

About (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate

(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate (PubChem CID 175429769) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate.

Molecular Properties

Compound Name(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
PubChem CID175429769
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
SMILESCCCCCCCCC(=O)OC12CCC(N)(CC1)CC2
InChIInChI=1S/C17H31NO2/c1-2-3-4-5-6-7-8-15(19)20-17-12-9-16(18,10-13-17)11-14-17/h2-14,18H2,1H3
InChIKeyXYVAZMMCIBOKRD-UHFFFAOYSA-N
XLogP4.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.08
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

(1-octylcyclopropyl) octanoate
CID 21488075
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
(2-methyl-1,3-dioxan-2-yl) nonanoate
CID 177076090
sodium;ethyl octadecanoate;hydride
CID 174731148
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate?
The IUPAC name of (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate (CID 175429769) is (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate.
What is the SMILES notation for (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate?
The canonical SMILES for (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate is CCCCCCCCC(=O)OC12CCC(N)(CC1)CC2.
What is the InChIKey of (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate?
The InChIKey is XYVAZMMCIBOKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-2-3-4-5-6-7-8-15(19)20-17-12-9-16(18,10-13-17)11-14-17/h2-14,18H2,1H3.
What are the key properties of (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate?
(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate has a molecular weight of 281.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-bicyclo[2.2.2]octanyl) nonanoate is sourced from PubChem (CID 175429769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).