1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene

C26H45FO — CID 143114129

IUPAC1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene
SMILESCC.CC1=C(F)C=CC(C)C=C1.CC1=CCC(C)CC1.CC1CCC(C)OC1
InChIInChI=1S/C9H11F.C8H14.C7H14O.C2H6/c1-7-3-5-8(2)9(10)6-4-7;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-2/h3-7H,1-2H3;3,8H,4-6H2,1-2H3;6-7H,3-5H2,1-2H3;1-2H3
InChIKeyPHPGFPZPRVCPPR-UHFFFAOYSA-N
MW392.64 g/mol
LogP8.59
Rot. Bonds

About 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene

1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 143114129) has the molecular formula C26H45FO and a molecular weight of 392.64 g/mol. Its IUPAC name is 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene
PubChem CID143114129
Molecular FormulaC26H45FO
Molecular Weight392.64 g/mol
Exact Mass392.35
IUPAC Name1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene
SMILESCC.CC1=C(F)C=CC(C)C=C1.CC1=CCC(C)CC1.CC1CCC(C)OC1
InChIInChI=1S/C9H11F.C8H14.C7H14O.C2H6/c1-7-3-5-8(2)9(10)6-4-7;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-2/h3-7H,1-2H3;3,8H,4-6H2,1-2H3;6-7H,3-5H2,1-2H3;1-2H3
InChIKeyPHPGFPZPRVCPPR-UHFFFAOYSA-N
XLogP8.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.64
LogP ≤ 58.59
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 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene (CID 143114129) is 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene is CC.CC1=C(F)C=CC(C)C=C1.CC1=CCC(C)CC1.CC1CCC(C)OC1.
What is the InChIKey of 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is PHPGFPZPRVCPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C8H14.C7H14O.C2H6/c1-7-3-5-8(2)9(10)6-4-7;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-2/h3-7H,1-2H3;3,8H,4-6H2,1-2H3;6-7H,3-5H2,1-2H3;1-2H3.
What are the key properties of 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene?
1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 392.64 g/mol, XLogP of 8.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143114129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).