(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

C15H18F2O4 — CID 102427193

IUPAC(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@@]1(O)C(C(F)F)=CC(=O)CC1(C)C
InChIInChI=1S/C15H18F2O4/c1-9(6-12(19)20)4-5-15(21)11(13(16)17)7-10(18)8-14(15,2)3/h4-7,13,21H,8H2,1-3H3,(H,19,20)/b5-4+,9-6-/t15-/m1/s1
InChIKeyXDUWASKQEFCWFJ-UPAIJHAPSA-N
MW300.30 g/mol
LogP2.50
Rot. Bonds4

About (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 102427193) has the molecular formula C15H18F2O4 and a molecular weight of 300.30 g/mol. Its IUPAC name is (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID102427193
Molecular FormulaC15H18F2O4
Molecular Weight300.30 g/mol
Exact Mass300.12
IUPAC Name(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@@]1(O)C(C(F)F)=CC(=O)CC1(C)C
InChIInChI=1S/C15H18F2O4/c1-9(6-12(19)20)4-5-15(21)11(13(16)17)7-10(18)8-14(15,2)3/h4-7,13,21H,8H2,1-3H3,(H,19,20)/b5-4+,9-6-/t15-/m1/s1
InChIKeyXDUWASKQEFCWFJ-UPAIJHAPSA-N
XLogP2.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 102427193) is (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/[C@@]1(O)C(C(F)F)=CC(=O)CC1(C)C.
What is the InChIKey of (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is XDUWASKQEFCWFJ-UPAIJHAPSA-N. The full InChI is InChI=1S/C15H18F2O4/c1-9(6-12(19)20)4-5-15(21)11(13(16)17)7-10(18)8-14(15,2)3/h4-7,13,21H,8H2,1-3H3,(H,19,20)/b5-4+,9-6-/t15-/m1/s1.
What are the key properties of (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 300.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 102427193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).