3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one

C10H12O3 — CID 89075806

IUPAC3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one
SMILESO=C1OCCC1OC1=CCCC=C1
InChIInChI=1S/C10H12O3/c11-10-9(6-7-12-10)13-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2
InChIKeyLRXWVWSQUVIIJU-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.55
Rot. Bonds2

About 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one

3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one (PubChem CID 89075806) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one
PubChem CID89075806
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one
SMILESO=C1OCCC1OC1=CCCC=C1
InChIInChI=1S/C10H12O3/c11-10-9(6-7-12-10)13-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2
InChIKeyLRXWVWSQUVIIJU-UHFFFAOYSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one (CID 89075806) is 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one is O=C1OCCC1OC1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one?
The InChIKey is LRXWVWSQUVIIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-10-9(6-7-12-10)13-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one?
3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one has a molecular weight of 180.20 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yloxyoxolan-2-one is sourced from PubChem (CID 89075806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).