3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene

C12H17FO — CID 91026939

IUPAC3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene
SMILESC#CCCCOC1C=CC(F)C(C)C1
InChIInChI=1S/C12H17FO/c1-3-4-5-8-14-11-6-7-12(13)10(2)9-11/h1,6-7,10-12H,4-5,8-9H2,2H3
InChIKeyVZBFGBLDYHGYES-UHFFFAOYSA-N
MW196.26 g/mol
LogP2.72
Rot. Bonds4

About 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene

3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene (PubChem CID 91026939) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene.

Molecular Properties

Compound Name3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene
PubChem CID91026939
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene
SMILESC#CCCCOC1C=CC(F)C(C)C1
InChIInChI=1S/C12H17FO/c1-3-4-5-8-14-11-6-7-12(13)10(2)9-11/h1,6-7,10-12H,4-5,8-9H2,2H3
InChIKeyVZBFGBLDYHGYES-UHFFFAOYSA-N
XLogP2.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 52.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-4-fluoro-6-methoxycyclohexene
CID 123401205
3-Methyl-6-[4-(trifluoromethyl)cyclohex-2-en-1-yl]oxycyclohexene
CID 141835979
(4R)-4-fluoro-6-methyl-3-(4-methylcyclohex-2-en-1-yl)oxycyclohexene
CID 141835981
(3R,4R)-1-ethenyl-4-methyl-3-prop-2-ynoxycyclohexene
CID 21771054
[(E,1R)-1-prop-2-ynoxybut-2-enyl]cyclohexane
CID 24860028
4-methyl-2-[(E)-prop-1-enyl]oxane
CID 127256618
(+)-(s)-3-Ethynyl-5-isopropenyl-3-methoxycyclohexene
CID 129749926
3-Methyl-6-(2,2,2-trifluoroethoxy)cyclohexene
CID 162576956
(3R)-5-methyl-3-(trifluoromethoxy)cyclohexene
CID 162593051
6-Ethynyl-1-methyl-6-prop-2-enoxy-4-prop-1-en-2-ylcyclohexene
CID 21609446
(3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene
CID 10986816
4-Methyl-3-(6-methylcyclohex-2-en-1-yl)oxycyclohexene
CID 18672965

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene?
The IUPAC name of 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene (CID 91026939) is 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene.
What is the SMILES notation for 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene?
The canonical SMILES for 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene is C#CCCCOC1C=CC(F)C(C)C1.
What is the InChIKey of 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene?
The InChIKey is VZBFGBLDYHGYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO/c1-3-4-5-8-14-11-6-7-12(13)10(2)9-11/h1,6-7,10-12H,4-5,8-9H2,2H3.
What are the key properties of 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene?
3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene has a molecular weight of 196.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-6-pent-4-ynoxycyclohexene is sourced from PubChem (CID 91026939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).