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

C19H28O3 — CID 118646349

IUPAC4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one
SMILESCC1=C(CC(C)C)C(=O)CC(C)(C)C1(O)C#C/C(C)=C\CO
InChIInChI=1S/C19H28O3/c1-13(2)11-16-15(4)19(22,9-7-14(3)8-10-20)18(5,6)12-17(16)21/h8,13,20,22H,10-12H2,1-6H3/b14-8-
InChIKeyHMCVSGKHOQISMK-ZSOIEALJSA-N
MW304.43 g/mol
LogP3.02
Rot. Bonds3

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

4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one (PubChem CID 118646349) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one
PubChem CID118646349
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one
SMILESCC1=C(CC(C)C)C(=O)CC(C)(C)C1(O)C#C/C(C)=C\CO
InChIInChI=1S/C19H28O3/c1-13(2)11-16-15(4)19(22,9-7-14(3)8-10-20)18(5,6)12-17(16)21/h8,13,20,22H,10-12H2,1-6H3/b14-8-
InChIKeyHMCVSGKHOQISMK-ZSOIEALJSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.02
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-(2-methylpropyl)cyclohex-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-(2-methylpropyl)cyclohex-2-en-1-one (CID 118646349) is 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-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-(2-methylpropyl)cyclohex-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-(2-methylpropyl)cyclohex-2-en-1-one is CC1=C(CC(C)C)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-(2-methylpropyl)cyclohex-2-en-1-one?
The InChIKey is HMCVSGKHOQISMK-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H28O3/c1-13(2)11-16-15(4)19(22,9-7-14(3)8-10-20)18(5,6)12-17(16)21/h8,13,20,22H,10-12H2,1-6H3/b14-8-.
What are the key properties of 4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one?
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one has a molecular weight of 304.43 g/mol, XLogP of 3.02, 3 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-(2-methylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 118646349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).