1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene

C13H18O2 — CID 89084243

IUPAC1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene
SMILESC=CCOC1=CCCC(C)=C1OCC=C
InChIInChI=1S/C13H18O2/c1-4-9-14-12-8-6-7-11(3)13(12)15-10-5-2/h4-5,8H,1-2,6-7,9-10H2,3H3
InChIKeyRNXXOQFTRWMFHA-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.34
Rot. Bonds6

About 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene

1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene (PubChem CID 89084243) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene
PubChem CID89084243
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene
SMILESC=CCOC1=CCCC(C)=C1OCC=C
InChIInChI=1S/C13H18O2/c1-4-9-14-12-8-6-7-11(3)13(12)15-10-5-2/h4-5,8H,1-2,6-7,9-10H2,3H3
InChIKeyRNXXOQFTRWMFHA-UHFFFAOYSA-N
XLogP3.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.34
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 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene (CID 89084243) is 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene is C=CCOC1=CCCC(C)=C1OCC=C.
What is the InChIKey of 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene?
The InChIKey is RNXXOQFTRWMFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-9-14-12-8-6-7-11(3)13(12)15-10-5-2/h4-5,8H,1-2,6-7,9-10H2,3H3.
What are the key properties of 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene?
1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene has a molecular weight of 206.28 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 89084243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).