[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate

C10H17NO4 — CID 90182545

IUPAC[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\C(O)CCC(O)C1
InChIInChI=1S/C10H17NO4/c1-11-10(14)15-9-5-4-7(12)2-3-8(13)6-9/h4-5,7-9,12-13H,2-3,6H2,1H3,(H,11,14)/b5-4-
InChIKeyOPHIZCZPBGKNQO-PLNGDYQASA-N
MW215.25 g/mol
LogP0.17
Rot. Bonds1

About [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate

[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate (PubChem CID 90182545) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate
PubChem CID90182545
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\C(O)CCC(O)C1
InChIInChI=1S/C10H17NO4/c1-11-10(14)15-9-5-4-7(12)2-3-8(13)6-9/h4-5,7-9,12-13H,2-3,6H2,1H3,(H,11,14)/b5-4-
InChIKeyOPHIZCZPBGKNQO-PLNGDYQASA-N
XLogP0.17
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate?
The IUPAC name of [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate (CID 90182545) is [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate.
What is the SMILES notation for [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate?
The canonical SMILES for [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate is CNC(=O)OC1/C=C\C(O)CCC(O)C1.
What is the InChIKey of [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate?
The InChIKey is OPHIZCZPBGKNQO-PLNGDYQASA-N. The full InChI is InChI=1S/C10H17NO4/c1-11-10(14)15-9-5-4-7(12)2-3-8(13)6-9/h4-5,7-9,12-13H,2-3,6H2,1H3,(H,11,14)/b5-4-.
What are the key properties of [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate?
[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate has a molecular weight of 215.25 g/mol, XLogP of 0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate is sourced from PubChem (CID 90182545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).