3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one

C21H36O2 — CID 2724557

IUPAC3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one
SMILESCC1CCC(C)(C(=O)C=C(O)C2(C)CCC(C)C2(C)C)C1(C)C
InChIInChI=1S/C21H36O2/c1-14-9-11-20(7,18(14,3)4)16(22)13-17(23)21(8)12-10-15(2)19(21,5)6/h13-15,22H,9-12H2,1-8H3
InChIKeyZPWDPOBPQQLWEE-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.92
Rot. Bonds3

About 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one

3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one (PubChem CID 2724557) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one
PubChem CID2724557
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one
SMILESCC1CCC(C)(C(=O)C=C(O)C2(C)CCC(C)C2(C)C)C1(C)C
InChIInChI=1S/C21H36O2/c1-14-9-11-20(7,18(14,3)4)16(22)13-17(23)21(8)12-10-15(2)19(21,5)6/h13-15,22H,9-12H2,1-8H3
InChIKeyZPWDPOBPQQLWEE-UHFFFAOYSA-N
XLogP5.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 7054090
1,2,2,3-tetramethylcyclopentane-1-carbonyl cyanide
CID 130030129
methyl-bis(1,2,2,3-tetramethylcyclopentanecarbonyl)azanium chloride
CID 2750729
2-amino-1-(1,2,2,3-tetramethylcyclopentyl)ethanone
CID 2750733
1,2,2,3-tetramethylcyclohexane-1-carboxylic acid
CID 150924560
2-phenyl-1-[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]ethanone
CID 7054018
[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate
CID 2750743
1,2,2,3-tetramethylcyclohexane-1-carbonyl chloride
CID 156649181
[2-oxo-2-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]ethyl] propanoate
CID 7054286
[2-oxo-2-[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]ethyl] propanoate
CID 7054284
1-[(1S,3R)-1-hydroxy-2,2,3-trimethylcyclopentyl]ethanone
CID 134856008
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methanol
CID 7054243

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one (CID 2724557) is 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one is CC1CCC(C)(C(=O)C=C(O)C2(C)CCC(C)C2(C)C)C1(C)C.
What is the InChIKey of 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one?
The InChIKey is ZPWDPOBPQQLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-14-9-11-20(7,18(14,3)4)16(22)13-17(23)21(8)12-10-15(2)19(21,5)6/h13-15,22H,9-12H2,1-8H3.
What are the key properties of 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one?
3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one has a molecular weight of 320.52 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,3-bis(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-one is sourced from PubChem (CID 2724557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).