(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane

C15H28O2 — CID 143324005

IUPAC(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane
SMILESC/C=C/C(=O)C1(C)CC(O)CC1(C)C.CCC
InChIInChI=1S/C12H20O2.C3H8/c1-5-6-10(14)12(4)8-9(13)7-11(12,2)3;1-3-2/h5-6,9,13H,7-8H2,1-4H3;3H2,1-2H3/b6-5+;
InChIKeyPCIHXAPZXIQTRN-IPZCTEOASA-N
MW240.39 g/mol
LogP3.74
Rot. Bonds2

About (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane

(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane (PubChem CID 143324005) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane
PubChem CID143324005
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane
SMILESC/C=C/C(=O)C1(C)CC(O)CC1(C)C.CCC
InChIInChI=1S/C12H20O2.C3H8/c1-5-6-10(14)12(4)8-9(13)7-11(12,2)3;1-3-2/h5-6,9,13H,7-8H2,1-4H3;3H2,1-2H3/b6-5+;
InChIKeyPCIHXAPZXIQTRN-IPZCTEOASA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.74
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
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one
CID 143292981
(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
(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
4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123594724
(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
(Z)-3-(2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 154493247
(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate
CID 139832038
(2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
CID 162876935
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
CID 162912290

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane?
The IUPAC name of (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane (CID 143324005) is (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane.
What is the SMILES notation for (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane?
The canonical SMILES for (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane is C/C=C/C(=O)C1(C)CC(O)CC1(C)C.CCC.
What is the InChIKey of (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane?
The InChIKey is PCIHXAPZXIQTRN-IPZCTEOASA-N. The full InChI is InChI=1S/C12H20O2.C3H8/c1-5-6-10(14)12(4)8-9(13)7-11(12,2)3;1-3-2/h5-6,9,13H,7-8H2,1-4H3;3H2,1-2H3/b6-5+;.
What are the key properties of (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane?
(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane has a molecular weight of 240.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)but-2-en-1-one;propane is sourced from PubChem (CID 143324005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).