2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one

C15H18F2O3 — CID 144996524

IUPAC2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one
SMILESCC1=C(C(F)F)C(=O)CC(C)C1(O)C#C/C(C)=C\CO
InChIInChI=1S/C15H18F2O3/c1-9(5-7-18)4-6-15(20)10(2)8-12(19)13(11(15)3)14(16)17/h5,10,14,18,20H,7-8H2,1-3H3/b9-5-
InChIKeyZWHZZXPEPLFNTP-UITAMQMPSA-N
MW284.30 g/mol
LogP1.85
Rot. Bonds2

About 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one

2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one (PubChem CID 144996524) has the molecular formula C15H18F2O3 and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one
PubChem CID144996524
Molecular FormulaC15H18F2O3
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one
SMILESCC1=C(C(F)F)C(=O)CC(C)C1(O)C#C/C(C)=C\CO
InChIInChI=1S/C15H18F2O3/c1-9(5-7-18)4-6-15(20)10(2)8-12(19)13(11(15)3)14(16)17/h5,10,14,18,20H,7-8H2,1-3H3/b9-5-
InChIKeyZWHZZXPEPLFNTP-UITAMQMPSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(4S,5R)-4-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,5-trimethylcyclohexan-1-one
CID 6442073
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one
CID 118646349
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one
CID 118646208
1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol
CID 118646371
(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 14631277
4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol
CID 23271785
(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 14702779
(8S,9R)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 14702781
(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol
CID 11056381
5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
CID 54564617
6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
CID 54498215
[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
CID 54015373

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one (CID 144996524) is 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one is CC1=C(C(F)F)C(=O)CC(C)C1(O)C#C/C(C)=C\CO.
What is the InChIKey of 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZWHZZXPEPLFNTP-UITAMQMPSA-N. The full InChI is InChI=1S/C15H18F2O3/c1-9(5-7-18)4-6-15(20)10(2)8-12(19)13(11(15)3)14(16)17/h5,10,14,18,20H,7-8H2,1-3H3/b9-5-.
What are the key properties of 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one?
2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one has a molecular weight of 284.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 144996524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).