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

C18H26F2O2 — CID 143243680

IUPAC(3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C(F)=C(/F)C(=C)OCC1CCC(CC/C=C/C)CC1
InChIInChI=1S/C18H26F2O2/c1-4-5-6-7-15-8-10-16(11-9-15)12-22-14(3)18(20)17(19)13(2)21/h4-5,15-16,21H,2-3,6-12H2,1H3/b5-4+,18-17-
InChIKeyTUZHAWXRMUPKHR-UJVUUYHLSA-N
MW312.40 g/mol
LogP5.90
Rot. Bonds8

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

(3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol (PubChem CID 143243680) has the molecular formula C18H26F2O2 and a molecular weight of 312.40 g/mol. Its IUPAC name is (3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol
PubChem CID143243680
Molecular FormulaC18H26F2O2
Molecular Weight312.40 g/mol
Exact Mass312.19
IUPAC Name(3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C(F)=C(/F)C(=C)OCC1CCC(CC/C=C/C)CC1
InChIInChI=1S/C18H26F2O2/c1-4-5-6-7-15-8-10-16(11-9-15)12-22-14(3)18(20)17(19)13(2)21/h4-5,15-16,21H,2-3,6-12H2,1H3/b5-4+,18-17-
InChIKeyTUZHAWXRMUPKHR-UJVUUYHLSA-N
XLogP5.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.90
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'}

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Related Compounds

5-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-2-[(E)-3-methoxyprop-1-enyl]oxane
CID 20599877
5-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-2-(3-methoxyprop-1-enyl)oxane
CID 73690123
1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
CID 88953656
5,5,6,6-Tetrafluoro-1-(4-pentylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121476166
5,5,6,6-Tetrafluoro-1-(4-methylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121478608
(1Z,3Z,5Z)-5-[(4-cyclohexylcyclohexyl)methoxy]-1,6-difluorohexa-1,3,5-trien-2-ol
CID 126626706
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
(3Z)-3,4-difluoro-5-[[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol
CID 142342617

Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol (CID 143243680) is (3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol is C=C(O)/C(F)=C(/F)C(=C)OCC1CCC(CC/C=C/C)CC1.
What is the InChIKey of (3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol?
The InChIKey is TUZHAWXRMUPKHR-UJVUUYHLSA-N. The full InChI is InChI=1S/C18H26F2O2/c1-4-5-6-7-15-8-10-16(11-9-15)12-22-14(3)18(20)17(19)13(2)21/h4-5,15-16,21H,2-3,6-12H2,1H3/b5-4+,18-17-.
What are the key properties of (3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol?
(3Z)-3,4-difluoro-5-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol has a molecular weight of 312.40 g/mol, XLogP of 5.90, 8 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)-pent-3-enyl]cyclohexyl]methoxy]hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 143243680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).