(3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid

C11H17NO4 — CID 90183096

IUPAC(3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
SMILESCNC(=O)OC1/C=C\CC(C(=O)O)CCC1
InChIInChI=1S/C11H17NO4/c1-12-11(15)16-9-6-2-4-8(10(13)14)5-3-7-9/h2,6,8-9H,3-5,7H2,1H3,(H,12,15)(H,13,14)/b6-2-
InChIKeySEANXCGSJVAZOB-KXFIGUGUSA-N
MW227.26 g/mol
LogP1.54
Rot. Bonds2

About (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid

(3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid (PubChem CID 90183096) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
PubChem CID90183096
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
SMILESCNC(=O)OC1/C=C\CC(C(=O)O)CCC1
InChIInChI=1S/C11H17NO4/c1-12-11(15)16-9-6-2-4-8(10(13)14)5-3-7-9/h2,6,8-9H,3-5,7H2,1H3,(H,12,15)(H,13,14)/b6-2-
InChIKeySEANXCGSJVAZOB-KXFIGUGUSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid
CID 90182967
(3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
CID 90182981
[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 155426557
[(2E)-5-(tert-butylamino)cyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 118547651
O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
CID 12037792
[(3E)-cyclooct-3-en-1-yl] N-methylcarbamate
CID 153422557
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
cyclodec-3-ene-1-carboxylic acid
CID 68707781
[(1S)-cyclohex-2-en-1-yl] N-phenylcarbamate
CID 101414086
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl acetate;methane
CID 159882311
tetrakis([(4E)-cyclooct-4-en-1-yl] N-methylcarbamate);methanamine
CID 160957196

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid?
The IUPAC name of (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid (CID 90183096) is (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid.
What is the SMILES notation for (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid?
The canonical SMILES for (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid is CNC(=O)OC1/C=C\CC(C(=O)O)CCC1.
What is the InChIKey of (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid?
The InChIKey is SEANXCGSJVAZOB-KXFIGUGUSA-N. The full InChI is InChI=1S/C11H17NO4/c1-12-11(15)16-9-6-2-4-8(10(13)14)5-3-7-9/h2,6,8-9H,3-5,7H2,1H3,(H,12,15)(H,13,14)/b6-2-.
What are the key properties of (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid?
(3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid is sourced from PubChem (CID 90183096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).