cyclohexa-1,5-dien-1-yl formate

C7H8O2 — CID 21076533

IUPACcyclohexa-1,5-dien-1-yl formate
SMILESO=COC1=CCCC=C1
InChIInChI=1S/C7H8O2/c8-6-9-7-4-2-1-3-5-7/h2,4-6H,1,3H2
InChIKeyMXRVTMFUWNQOAC-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.39
Rot. Bonds2

About cyclohexa-1,5-dien-1-yl formate

cyclohexa-1,5-dien-1-yl formate (PubChem CID 21076533) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl formate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl formate
PubChem CID21076533
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namecyclohexa-1,5-dien-1-yl formate
SMILESO=COC1=CCCC=C1
InChIInChI=1S/C7H8O2/c8-6-9-7-4-2-1-3-5-7/h2,4-6H,1,3H2
InChIKeyMXRVTMFUWNQOAC-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl formate?
The IUPAC name of cyclohexa-1,5-dien-1-yl formate (CID 21076533) is cyclohexa-1,5-dien-1-yl formate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl formate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl formate is O=COC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl formate?
The InChIKey is MXRVTMFUWNQOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-6-9-7-4-2-1-3-5-7/h2,4-6H,1,3H2.
What are the key properties of cyclohexa-1,5-dien-1-yl formate?
cyclohexa-1,5-dien-1-yl formate has a molecular weight of 124.14 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl formate is sourced from PubChem (CID 21076533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).