1-fluoro-2-heptoxycyclohexa-1,3-diene

C13H21FO — CID 173180387

IUPAC1-fluoro-2-heptoxycyclohexa-1,3-diene
SMILESCCCCCCCOC1=C(F)CCC=C1
InChIInChI=1S/C13H21FO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h7,10H,2-6,8-9,11H2,1H3
InChIKeyQCROCLSWOBJDLN-UHFFFAOYSA-N
MW212.31 g/mol
LogP4.50
Rot. Bonds7

About 1-fluoro-2-heptoxycyclohexa-1,3-diene

1-fluoro-2-heptoxycyclohexa-1,3-diene (PubChem CID 173180387) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-fluoro-2-heptoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-2-heptoxycyclohexa-1,3-diene
PubChem CID173180387
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name1-fluoro-2-heptoxycyclohexa-1,3-diene
SMILESCCCCCCCOC1=C(F)CCC=C1
InChIInChI=1S/C13H21FO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h7,10H,2-6,8-9,11H2,1H3
InChIKeyQCROCLSWOBJDLN-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-heptoxycyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-2-heptoxycyclohexa-1,3-diene (CID 173180387) is 1-fluoro-2-heptoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-2-heptoxycyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-2-heptoxycyclohexa-1,3-diene is CCCCCCCOC1=C(F)CCC=C1.
What is the InChIKey of 1-fluoro-2-heptoxycyclohexa-1,3-diene?
The InChIKey is QCROCLSWOBJDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h7,10H,2-6,8-9,11H2,1H3.
What are the key properties of 1-fluoro-2-heptoxycyclohexa-1,3-diene?
1-fluoro-2-heptoxycyclohexa-1,3-diene has a molecular weight of 212.31 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-heptoxycyclohexa-1,3-diene is sourced from PubChem (CID 173180387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).