(2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal

C17H23F3O3 — CID 144996499

IUPAC(2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal
SMILESCC1=C(C(F)(F)F)CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\C=O
InChIInChI=1S/C17H23F3O3/c1-11(6-8-21)5-7-16(23)12(2)14(17(18,19)20)9-13(22)10-15(16,3)4/h5-8,13,22-23H,9-10H2,1-4H3/b7-5+,11-6-
InChIKeyXNRKDEANLCXBBN-WXLRGLDMSA-N
MW332.36 g/mol
LogP3.48
Rot. Bonds3

About (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal

(2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal (PubChem CID 144996499) has the molecular formula C17H23F3O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal
PubChem CID144996499
Molecular FormulaC17H23F3O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name(2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal
SMILESCC1=C(C(F)(F)F)CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\C=O
InChIInChI=1S/C17H23F3O3/c1-11(6-8-21)5-7-16(23)12(2)14(17(18,19)20)9-13(22)10-15(16,3)4/h5-8,13,22-23H,9-10H2,1-4H3/b7-5+,11-6-
InChIKeyXNRKDEANLCXBBN-WXLRGLDMSA-N
XLogP3.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.48
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-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal (CID 144996499) is (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal is CC1=C(C(F)(F)F)CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\C=O.
What is the InChIKey of (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal?
The InChIKey is XNRKDEANLCXBBN-WXLRGLDMSA-N. The full InChI is InChI=1S/C17H23F3O3/c1-11(6-8-21)5-7-16(23)12(2)14(17(18,19)20)9-13(22)10-15(16,3)4/h5-8,13,22-23H,9-10H2,1-4H3/b7-5+,11-6-.
What are the key properties of (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal?
(2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal has a molecular weight of 332.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal is sourced from PubChem (CID 144996499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).