(2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal

C16H21F3O3 — CID 118646196

IUPAC(2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
SMILESCC1=C(C(F)(F)F)C(O)CC(C)(C)C1(O)/C=C/C(C)=C\C=O
InChIInChI=1S/C16H21F3O3/c1-10(6-8-20)5-7-15(22)11(2)13(16(17,18)19)12(21)9-14(15,3)4/h5-8,12,21-22H,9H2,1-4H3/b7-5+,10-6-
InChIKeyHATMHEWSFJUCDE-ZUVZAJTGSA-N
MW318.33 g/mol
LogP3.09
Rot. Bonds3

About (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal

(2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal (PubChem CID 118646196) has the molecular formula C16H21F3O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
PubChem CID118646196
Molecular FormulaC16H21F3O3
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name(2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
SMILESCC1=C(C(F)(F)F)C(O)CC(C)(C)C1(O)/C=C/C(C)=C\C=O
InChIInChI=1S/C16H21F3O3/c1-10(6-8-20)5-7-15(22)11(2)13(16(17,18)19)12(21)9-14(15,3)4/h5-8,12,21-22H,9H2,1-4H3/b7-5+,10-6-
InChIKeyHATMHEWSFJUCDE-ZUVZAJTGSA-N
XLogP3.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal (CID 118646196) is (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal is CC1=C(C(F)(F)F)C(O)CC(C)(C)C1(O)/C=C/C(C)=C\C=O.
What is the InChIKey of (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal?
The InChIKey is HATMHEWSFJUCDE-ZUVZAJTGSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-10(6-8-20)5-7-15(22)11(2)13(16(17,18)19)12(21)9-14(15,3)4/h5-8,12,21-22H,9H2,1-4H3/b7-5+,10-6-.
What are the key properties of (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal?
(2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal has a molecular weight of 318.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal is sourced from PubChem (CID 118646196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).