1-methyl-4-octoxycyclohexa-1,4-diene

C15H26O — CID 57274671

IUPAC1-methyl-4-octoxycyclohexa-1,4-diene
SMILESCCCCCCCCOC1=CCC(C)=CC1
InChIInChI=1S/C15H26O/c1-3-4-5-6-7-8-13-16-15-11-9-14(2)10-12-15/h9,12H,3-8,10-11,13H2,1-2H3
InChIKeySCPDUJJMBJOSIE-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.99
Rot. Bonds8

About 1-methyl-4-octoxycyclohexa-1,4-diene

1-methyl-4-octoxycyclohexa-1,4-diene (PubChem CID 57274671) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 1-methyl-4-octoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1-methyl-4-octoxycyclohexa-1,4-diene
PubChem CID57274671
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name1-methyl-4-octoxycyclohexa-1,4-diene
SMILESCCCCCCCCOC1=CCC(C)=CC1
InChIInChI=1S/C15H26O/c1-3-4-5-6-7-8-13-16-15-11-9-14(2)10-12-15/h9,12H,3-8,10-11,13H2,1-2H3
InChIKeySCPDUJJMBJOSIE-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-octoxycyclohexa-1,4-diene?
The IUPAC name of 1-methyl-4-octoxycyclohexa-1,4-diene (CID 57274671) is 1-methyl-4-octoxycyclohexa-1,4-diene.
What is the SMILES notation for 1-methyl-4-octoxycyclohexa-1,4-diene?
The canonical SMILES for 1-methyl-4-octoxycyclohexa-1,4-diene is CCCCCCCCOC1=CCC(C)=CC1.
What is the InChIKey of 1-methyl-4-octoxycyclohexa-1,4-diene?
The InChIKey is SCPDUJJMBJOSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-3-4-5-6-7-8-13-16-15-11-9-14(2)10-12-15/h9,12H,3-8,10-11,13H2,1-2H3.
What are the key properties of 1-methyl-4-octoxycyclohexa-1,4-diene?
1-methyl-4-octoxycyclohexa-1,4-diene has a molecular weight of 222.37 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-octoxycyclohexa-1,4-diene is sourced from PubChem (CID 57274671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).