cyclohexa-1,5-dien-1-yl hydrogen carbonate

C7H8O3 — CID 19897233

IUPACcyclohexa-1,5-dien-1-yl hydrogen carbonate
SMILESO=C(O)OC1=CCCC=C1
InChIInChI=1S/C7H8O3/c8-7(9)10-6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)
InChIKeyYYNVUOKYSOUEEH-UHFFFAOYSA-N
MW140.14 g/mol
LogP1.91
Rot. Bonds1

About cyclohexa-1,5-dien-1-yl hydrogen carbonate

cyclohexa-1,5-dien-1-yl hydrogen carbonate (PubChem CID 19897233) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl hydrogen carbonate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl hydrogen carbonate
PubChem CID19897233
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Namecyclohexa-1,5-dien-1-yl hydrogen carbonate
SMILESO=C(O)OC1=CCCC=C1
InChIInChI=1S/C7H8O3/c8-7(9)10-6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)
InChIKeyYYNVUOKYSOUEEH-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl hydrogen carbonate?
The IUPAC name of cyclohexa-1,5-dien-1-yl hydrogen carbonate (CID 19897233) is cyclohexa-1,5-dien-1-yl hydrogen carbonate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl hydrogen carbonate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl hydrogen carbonate is O=C(O)OC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl hydrogen carbonate?
The InChIKey is YYNVUOKYSOUEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-7(9)10-6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9).
What are the key properties of cyclohexa-1,5-dien-1-yl hydrogen carbonate?
cyclohexa-1,5-dien-1-yl hydrogen carbonate has a molecular weight of 140.14 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl hydrogen carbonate is sourced from PubChem (CID 19897233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).