4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene

C12H16O2 — CID 87586057

IUPAC4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene
SMILESC=CCOC1C=C=CCC1OCC=C
InChIInChI=1S/C12H16O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h3-5,8,11-12H,1-2,7,9-10H2
InChIKeyKMTDULWSJAQSCO-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.24
Rot. Bonds6

About 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene

4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene (PubChem CID 87586057) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene.

Molecular Properties

Compound Name4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene
PubChem CID87586057
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene
SMILESC=CCOC1C=C=CCC1OCC=C
InChIInChI=1S/C12H16O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h3-5,8,11-12H,1-2,7,9-10H2
InChIKeyKMTDULWSJAQSCO-UHFFFAOYSA-N
XLogP2.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene?
The IUPAC name of 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene (CID 87586057) is 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene.
What is the SMILES notation for 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene?
The canonical SMILES for 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene is C=CCOC1C=C=CCC1OCC=C.
What is the InChIKey of 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene?
The InChIKey is KMTDULWSJAQSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h3-5,8,11-12H,1-2,7,9-10H2.
What are the key properties of 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene?
4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene has a molecular weight of 192.26 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(prop-2-enoxy)cyclohexa-1,2-diene is sourced from PubChem (CID 87586057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).