1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one

C11H18O2 — CID 143292981

IUPAC1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)CC(O)CC1(C)C
InChIInChI=1S/C11H18O2/c1-5-9(13)11(4)7-8(12)6-10(11,2)3/h5,8,12H,1,6-7H2,2-4H3
InChIKeyDWHODQVKIDLZDH-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.93
Rot. Bonds2

About 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one

1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one (PubChem CID 143292981) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one
PubChem CID143292981
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)CC(O)CC1(C)C
InChIInChI=1S/C11H18O2/c1-5-9(13)11(4)7-8(12)6-10(11,2)3/h5,8,12H,1,6-7H2,2-4H3
InChIKeyDWHODQVKIDLZDH-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]pent-2-ene-1,4-dione
CID 11276154
(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane
CID 143324005
1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one
CID 141373460
(2E,4E,6E,8E,10E,12Z,14Z,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933255
(2E,4E,6E,8Z,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933258
1-methylcyclohexane-1,4-diol;prop-2-enoic acid
CID 70442986
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 101132228
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 73114088
(10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 172794584
1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one
CID 141040132
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 11505441
1-(1-bicyclo[2.2.1]heptanyl)prop-2-en-1-one
CID 139998340

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one?
The IUPAC name of 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one (CID 143292981) is 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one is C=CC(=O)C1(C)CC(O)CC1(C)C.
What is the InChIKey of 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one?
The InChIKey is DWHODQVKIDLZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-9(13)11(4)7-8(12)6-10(11,2)3/h5,8,12H,1,6-7H2,2-4H3.
What are the key properties of 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one?
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one is sourced from PubChem (CID 143292981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).