(3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol

C16H22F2O2 — CID 142342617

IUPAC(3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C(F)=C(/F)C(=C)OCC1CCC(/C=C/C)CC1
InChIInChI=1S/C16H22F2O2/c1-4-5-13-6-8-14(9-7-13)10-20-12(3)16(18)15(17)11(2)19/h4-5,13-14,19H,2-3,6-10H2,1H3/b5-4+,16-15-
InChIKeyLOUKRGRXAZHMEL-WIAZQKHKSA-N
MW284.35 g/mol
LogP5.12
Rot. Bonds6

About (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol

(3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol (PubChem CID 142342617) has the molecular formula C16H22F2O2 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol
PubChem CID142342617
Molecular FormulaC16H22F2O2
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C(F)=C(/F)C(=C)OCC1CCC(/C=C/C)CC1
InChIInChI=1S/C16H22F2O2/c1-4-5-13-6-8-14(9-7-13)10-20-12(3)16(18)15(17)11(2)19/h4-5,13-14,19H,2-3,6-10H2,1H3/b5-4+,16-15-
InChIKeyLOUKRGRXAZHMEL-WIAZQKHKSA-N
XLogP5.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.35
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol with MolForge

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Related Compounds

1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
CID 126727546
1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
CID 126727553
(3Z)-5-[(4-ethenylcyclohexyl)methoxy]-3,4-difluorohexa-1,3,5-trien-2-ol
CID 126727582
5,7-Difluoro-4-methoxy-1-[(4-propylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
CID 130435945
2,3-Difluoro-1-methoxy-4-[(4-methylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
CID 134448309
1-[[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
CID 141967579
(3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol
CID 143243680
1-ethenyl-4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
CID 143243684
1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane
CID 143243697
1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
CID 143286439
1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane
CID 143291823
1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane
CID 143772705

Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol (CID 142342617) is (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol is C=C(O)/C(F)=C(/F)C(=C)OCC1CCC(/C=C/C)CC1.
What is the InChIKey of (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol?
The InChIKey is LOUKRGRXAZHMEL-WIAZQKHKSA-N. The full InChI is InChI=1S/C16H22F2O2/c1-4-5-13-6-8-14(9-7-13)10-20-12(3)16(18)15(17)11(2)19/h4-5,13-14,19H,2-3,6-10H2,1H3/b5-4+,16-15-.
What are the key properties of (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol?
(3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol has a molecular weight of 284.35 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 142342617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).