1-methyl-4-propoxycyclohexa-1,4-diene

C10H16O — CID 56982620

IUPAC1-methyl-4-propoxycyclohexa-1,4-diene
SMILESCCCOC1=CCC(C)=CC1
InChIInChI=1S/C10H16O/c1-3-8-11-10-6-4-9(2)5-7-10/h4,7H,3,5-6,8H2,1-2H3
InChIKeyUMUAOFBMFYCUAL-UHFFFAOYSA-N
MW152.24 g/mol
LogP3.04
Rot. Bonds3

About 1-methyl-4-propoxycyclohexa-1,4-diene

1-methyl-4-propoxycyclohexa-1,4-diene (PubChem CID 56982620) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-methyl-4-propoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1-methyl-4-propoxycyclohexa-1,4-diene
PubChem CID56982620
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1-methyl-4-propoxycyclohexa-1,4-diene
SMILESCCCOC1=CCC(C)=CC1
InChIInChI=1S/C10H16O/c1-3-8-11-10-6-4-9(2)5-7-10/h4,7H,3,5-6,8H2,1-2H3
InChIKeyUMUAOFBMFYCUAL-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-4-propoxycyclohexa-1,4-diene?
The IUPAC name of 1-methyl-4-propoxycyclohexa-1,4-diene (CID 56982620) is 1-methyl-4-propoxycyclohexa-1,4-diene.
What is the SMILES notation for 1-methyl-4-propoxycyclohexa-1,4-diene?
The canonical SMILES for 1-methyl-4-propoxycyclohexa-1,4-diene is CCCOC1=CCC(C)=CC1.
What is the InChIKey of 1-methyl-4-propoxycyclohexa-1,4-diene?
The InChIKey is UMUAOFBMFYCUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-3-8-11-10-6-4-9(2)5-7-10/h4,7H,3,5-6,8H2,1-2H3.
What are the key properties of 1-methyl-4-propoxycyclohexa-1,4-diene?
1-methyl-4-propoxycyclohexa-1,4-diene has a molecular weight of 152.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propoxycyclohexa-1,4-diene is sourced from PubChem (CID 56982620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).