cyclohexa-1,3-dien-1-yl methoxymethyl carbonate

C9H12O4 — CID 89138823

IUPACcyclohexa-1,3-dien-1-yl methoxymethyl carbonate
SMILESCOCOC(=O)OC1=CC=CCC1
InChIInChI=1S/C9H12O4/c1-11-7-12-9(10)13-8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3
InChIKeyAOSAKLXYPRJDED-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.98
Rot. Bonds3

About cyclohexa-1,3-dien-1-yl methoxymethyl carbonate

cyclohexa-1,3-dien-1-yl methoxymethyl carbonate (PubChem CID 89138823) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl methoxymethyl carbonate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl methoxymethyl carbonate
PubChem CID89138823
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namecyclohexa-1,3-dien-1-yl methoxymethyl carbonate
SMILESCOCOC(=O)OC1=CC=CCC1
InChIInChI=1S/C9H12O4/c1-11-7-12-9(10)13-8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3
InChIKeyAOSAKLXYPRJDED-UHFFFAOYSA-N
XLogP1.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl methoxymethyl carbonate?
The IUPAC name of cyclohexa-1,3-dien-1-yl methoxymethyl carbonate (CID 89138823) is cyclohexa-1,3-dien-1-yl methoxymethyl carbonate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl methoxymethyl carbonate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl methoxymethyl carbonate is COCOC(=O)OC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl methoxymethyl carbonate?
The InChIKey is AOSAKLXYPRJDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-7-12-9(10)13-8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3.
What are the key properties of cyclohexa-1,3-dien-1-yl methoxymethyl carbonate?
cyclohexa-1,3-dien-1-yl methoxymethyl carbonate has a molecular weight of 184.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl methoxymethyl carbonate is sourced from PubChem (CID 89138823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).