3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

C17H26F2O3 — CID 118646384

IUPAC3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=C(C(C)(F)F)C(O)CC(C)(C)C1(O)/C=C/C(C)=C\CO
InChIInChI=1S/C17H26F2O3/c1-11(7-9-20)6-8-17(22)12(2)14(16(5,18)19)13(21)10-15(17,3)4/h6-8,13,20-22H,9-10H2,1-5H3/b8-6+,11-7-
InChIKeyQCSLOXRLPCKVFA-VJUDZZRDSA-N
MW316.39 g/mol
LogP2.97
Rot. Bonds4

About 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol (PubChem CID 118646384) has the molecular formula C17H26F2O3 and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
PubChem CID118646384
Molecular FormulaC17H26F2O3
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=C(C(C)(F)F)C(O)CC(C)(C)C1(O)/C=C/C(C)=C\CO
InChIInChI=1S/C17H26F2O3/c1-11(7-9-20)6-8-17(22)12(2)14(16(5,18)19)13(21)10-15(17,3)4/h6-8,13,20-22H,9-10H2,1-5H3/b8-6+,11-7-
InChIKeyQCSLOXRLPCKVFA-VJUDZZRDSA-N
XLogP2.97
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol with MolForge

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Related Compounds

All-trans-4-hydroxyretinol
CID 6080476
3-Hydroxy-beta-ionol
CID 14565843
2-Cyclohexen-1-ol, 6-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propyl)-3,5,5-trimethyl-
CID 215054
(2R,2'R)-2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-1',2'-dihydro-beta,psi-caroten-1'-ol
CID 15886499
1-Hexene-3,5-diol, 6,6,6-trifluoro-5-trifluoromethyl-1-(2,6,6-trimethylcyclohex-1-enyl)-
CID 5992529
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
Deepoxysalmoxanthin
CID 10793441
4-Ethyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-2-ene-1,4-diol
CID 3023576
2-Hexene-1,4-diol, 4-ethyl-6-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, cyclized
CID 6366429
(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 162990853
(1S,4S)-1-[(3R)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 162990854
6'-Hydroxylutein
CID 157010018

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol (CID 118646384) is 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol is CC1=C(C(C)(F)F)C(O)CC(C)(C)C1(O)/C=C/C(C)=C\CO.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The InChIKey is QCSLOXRLPCKVFA-VJUDZZRDSA-N. The full InChI is InChI=1S/C17H26F2O3/c1-11(7-9-20)6-8-17(22)12(2)14(16(5,18)19)13(21)10-15(17,3)4/h6-8,13,20-22H,9-10H2,1-5H3/b8-6+,11-7-.
What are the key properties of 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol has a molecular weight of 316.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 118646384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).