(1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate

C8H10O3 — CID 69345987

IUPAC(1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate
SMILESCC1(OC(=O)O)C=CCC=C1
InChIInChI=1S/C8H10O3/c1-8(11-7(9)10)5-3-2-4-6-8/h3-6H,2H2,1H3,(H,9,10)
InChIKeyNJPMYNKHKWUKHZ-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.96
Rot. Bonds1

About (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate

(1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate (PubChem CID 69345987) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate
PubChem CID69345987
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate
SMILESCC1(OC(=O)O)C=CCC=C1
InChIInChI=1S/C8H10O3/c1-8(11-7(9)10)5-3-2-4-6-8/h3-6H,2H2,1H3,(H,9,10)
InChIKeyNJPMYNKHKWUKHZ-UHFFFAOYSA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate?
The IUPAC name of (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate (CID 69345987) is (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate.
What is the SMILES notation for (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate?
The canonical SMILES for (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate is CC1(OC(=O)O)C=CCC=C1.
What is the InChIKey of (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate?
The InChIKey is NJPMYNKHKWUKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-8(11-7(9)10)5-3-2-4-6-8/h3-6H,2H2,1H3,(H,9,10).
What are the key properties of (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate?
(1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate has a molecular weight of 154.16 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexa-2,5-dien-1-yl) hydrogen carbonate is sourced from PubChem (CID 69345987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).