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

C21H24O3 — CID 118646208

IUPAC4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one
SMILESCC1=C(c2ccccc2)C(=O)CC(C)(C)C1(O)C#C/C(C)=C\CO
InChIInChI=1S/C21H24O3/c1-15(11-13-22)10-12-21(24)16(2)19(17-8-6-5-7-9-17)18(23)14-20(21,3)4/h5-9,11,22,24H,13-14H2,1-4H3/b15-11-
InChIKeyJAIIKIQBXSQONU-PTNGSMBKSA-N
MW324.42 g/mol
LogP3.13
Rot. Bonds2

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

4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one (PubChem CID 118646208) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one
PubChem CID118646208
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one
SMILESCC1=C(c2ccccc2)C(=O)CC(C)(C)C1(O)C#C/C(C)=C\CO
InChIInChI=1S/C21H24O3/c1-15(11-13-22)10-12-21(24)16(2)19(17-8-6-5-7-9-17)18(23)14-20(21,3)4/h5-9,11,22,24H,13-14H2,1-4H3/b15-11-
InChIKeyJAIIKIQBXSQONU-PTNGSMBKSA-N
XLogP3.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one (CID 118646208) is 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one is CC1=C(c2ccccc2)C(=O)CC(C)(C)C1(O)C#C/C(C)=C\CO.
What is the InChIKey of 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one?
The InChIKey is JAIIKIQBXSQONU-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H24O3/c1-15(11-13-22)10-12-21(24)16(2)19(17-8-6-5-7-9-17)18(23)14-20(21,3)4/h5-9,11,22,24H,13-14H2,1-4H3/b15-11-.
What are the key properties of 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one?
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118646208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).