[hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium

C12H22NO4+ — CID 163453476

IUPAC[hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium
SMILESCCC(=O)NC1CCCCC=CC1OC(O)[OH2+]
InChIInChI=1S/C12H21NO4/c1-2-11(14)13-9-7-5-3-4-6-8-10(9)17-12(15)16/h6,8-10,12,15-16H,2-5,7H2,1H3,(H,13,14)/p+1
InChIKeyBILWNLXRFHJDFF-UHFFFAOYSA-O
MW244.31 g/mol
LogP0.40
Rot. Bonds4

About [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium

[hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium (PubChem CID 163453476) has the molecular formula C12H22NO4+ and a molecular weight of 244.31 g/mol. Its IUPAC name is [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium.

Molecular Properties

Compound Name[hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium
PubChem CID163453476
Molecular FormulaC12H22NO4+
Molecular Weight244.31 g/mol
Exact Mass244.15
IUPAC Name[hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium
SMILESCCC(=O)NC1CCCCC=CC1OC(O)[OH2+]
InChIInChI=1S/C12H21NO4/c1-2-11(14)13-9-7-5-3-4-6-8-10(9)17-12(15)16/h6,8-10,12,15-16H,2-5,7H2,1H3,(H,13,14)/p+1
InChIKeyBILWNLXRFHJDFF-UHFFFAOYSA-O
XLogP0.40
TPSA81.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8-acetamidocyclooct-2-en-1-yl) hydrogen carbonate
CID 123296457
N-(2-aminocyclohexyl)propanamide
CID 61036997
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
S-propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamothioate
CID 155458445
(2-aminocyclooct-3-en-1-yl)carbamic acid
CID 147865429
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
tert-butyl N-[(1R,3E)-2-aminocyclooct-3-en-1-yl]carbamate
CID 118458947
N-cyclodecylpropanamide
CID 122483649
N-cyclooctylpropanamide
CID 3387497
N-cyclododecylpropanamide
CID 2784600
N-[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanamide
CID 71665848
[(2E)-8-[2-(methylamino)-2-oxoethyl]cyclooct-2-en-1-yl] N-ethylcarbamate
CID 90184401

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium?
The IUPAC name of [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium (CID 163453476) is [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium.
What is the SMILES notation for [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium?
The canonical SMILES for [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium is CCC(=O)NC1CCCCC=CC1OC(O)[OH2+].
What is the InChIKey of [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium?
The InChIKey is BILWNLXRFHJDFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21NO4/c1-2-11(14)13-9-7-5-3-4-6-8-10(9)17-12(15)16/h6,8-10,12,15-16H,2-5,7H2,1H3,(H,13,14)/p+1.
What are the key properties of [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium?
[hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium has a molecular weight of 244.31 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium is sourced from PubChem (CID 163453476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).