2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one

C11H12F2O2 — CID 170534262

IUPAC2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1c(F)cccc(F)c1=O
InChIInChI=1S/C11H12F2O2/c1-2-3-7-15-11-9(13)6-4-5-8(12)10(11)14/h4-6H,2-3,7H2,1H3
InChIKeyDVPNHYWVTHTLIK-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.50
Rot. Bonds4

About 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one

2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one (PubChem CID 170534262) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one
PubChem CID170534262
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1c(F)cccc(F)c1=O
InChIInChI=1S/C11H12F2O2/c1-2-3-7-15-11-9(13)6-4-5-8(12)10(11)14/h4-6H,2-3,7H2,1H3
InChIKeyDVPNHYWVTHTLIK-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one (CID 170534262) is 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one is CCCCOc1c(F)cccc(F)c1=O.
What is the InChIKey of 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one?
The InChIKey is DVPNHYWVTHTLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-2-3-7-15-11-9(13)6-4-5-8(12)10(11)14/h4-6H,2-3,7H2,1H3.
What are the key properties of 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one?
2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one has a molecular weight of 214.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 170534262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).