3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione

C14H21FO2 — CID 163484101

IUPAC3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione
SMILESCC(=O)C(CC(=O)C(C)C)C1CC=C(F)CC1
InChIInChI=1S/C14H21FO2/c1-9(2)14(17)8-13(10(3)16)11-4-6-12(15)7-5-11/h6,9,11,13H,4-5,7-8H2,1-3H3
InChIKeyCHBUGOYMNUASOS-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.46
Rot. Bonds5

About 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione

3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione (PubChem CID 163484101) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione
PubChem CID163484101
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Name3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione
SMILESCC(=O)C(CC(=O)C(C)C)C1CC=C(F)CC1
InChIInChI=1S/C14H21FO2/c1-9(2)14(17)8-13(10(3)16)11-4-6-12(15)7-5-11/h6,9,11,13H,4-5,7-8H2,1-3H3
InChIKeyCHBUGOYMNUASOS-UHFFFAOYSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione?
The IUPAC name of 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione (CID 163484101) is 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione.
What is the SMILES notation for 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione?
The canonical SMILES for 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione is CC(=O)C(CC(=O)C(C)C)C1CC=C(F)CC1.
What is the InChIKey of 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione?
The InChIKey is CHBUGOYMNUASOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-9(2)14(17)8-13(10(3)16)11-4-6-12(15)7-5-11/h6,9,11,13H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione?
3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione has a molecular weight of 240.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorocyclohex-3-en-1-yl)-6-methylheptane-2,5-dione is sourced from PubChem (CID 163484101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).