dicyclohexa-2,4-dien-1-yl carbonate

C13H14O3 — CID 102172951

IUPACdicyclohexa-2,4-dien-1-yl carbonate
SMILESO=C(OC1C=CC=CC1)OC1C=CC=CC1
InChIInChI=1S/C13H14O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-7,9,11-12H,8,10H2
InChIKeyHKNHDQLGKCJRMD-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.91
Rot. Bonds2

About dicyclohexa-2,4-dien-1-yl carbonate

dicyclohexa-2,4-dien-1-yl carbonate (PubChem CID 102172951) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is dicyclohexa-2,4-dien-1-yl carbonate.

Molecular Properties

Compound Namedicyclohexa-2,4-dien-1-yl carbonate
PubChem CID102172951
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namedicyclohexa-2,4-dien-1-yl carbonate
SMILESO=C(OC1C=CC=CC1)OC1C=CC=CC1
InChIInChI=1S/C13H14O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-7,9,11-12H,8,10H2
InChIKeyHKNHDQLGKCJRMD-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of dicyclohexa-2,4-dien-1-yl carbonate?
The IUPAC name of dicyclohexa-2,4-dien-1-yl carbonate (CID 102172951) is dicyclohexa-2,4-dien-1-yl carbonate.
What is the SMILES notation for dicyclohexa-2,4-dien-1-yl carbonate?
The canonical SMILES for dicyclohexa-2,4-dien-1-yl carbonate is O=C(OC1C=CC=CC1)OC1C=CC=CC1.
What is the InChIKey of dicyclohexa-2,4-dien-1-yl carbonate?
The InChIKey is HKNHDQLGKCJRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-7,9,11-12H,8,10H2.
What are the key properties of dicyclohexa-2,4-dien-1-yl carbonate?
dicyclohexa-2,4-dien-1-yl carbonate has a molecular weight of 218.25 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexa-2,4-dien-1-yl carbonate is sourced from PubChem (CID 102172951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).