(5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione

C26H38O4 — CID 157209880

IUPAC(5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
SMILESC=CCC1(CC=C)C(=O)CC(C)CC1=O.C=CCC1(CC=C)C(=O)C[C@H](C)CC1O
InChIInChI=1S/C13H20O2.C13H18O2/c2*1-4-6-13(7-5-2)11(14)8-10(3)9-12(13)15/h4-5,10-11,14H,1-2,6-9H2,3H3;4-5,10H,1-2,6-9H2,3H3/t10-,11?;/m1./s1
InChIKeyARTQRURKPKTBGN-QUUNXCOLSA-N
MW414.59 g/mol
LogP5.18
Rot. Bonds8

About (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione

(5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione (PubChem CID 157209880) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name(5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
PubChem CID157209880
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name(5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
SMILESC=CCC1(CC=C)C(=O)CC(C)CC1=O.C=CCC1(CC=C)C(=O)C[C@H](C)CC1O
InChIInChI=1S/C13H20O2.C13H18O2/c2*1-4-6-13(7-5-2)11(14)8-10(3)9-12(13)15/h4-5,10-11,14H,1-2,6-9H2,3H3;4-5,10H,1-2,6-9H2,3H3/t10-,11?;/m1./s1
InChIKeyARTQRURKPKTBGN-QUUNXCOLSA-N
XLogP5.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-5-phenyl-2,2-bis(prop-2-enyl)cyclohexan-1-one
CID 155676403
(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
CID 46900318
3-hydroxy-2,2,4,4-tetrakis(prop-2-enyl)cyclobutan-1-one
CID 170693866
(1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one
CID 155929695
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
1,3,5,7-tetramethyl-3-prop-2-enylbicyclo[3.3.1]nonane
CID 143368961
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647
2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 130151825
(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11008821
1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione
CID 67259415
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980

Frequently Asked Questions

What is the IUPAC name of (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
The IUPAC name of (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione (CID 157209880) is (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione.
What is the SMILES notation for (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
The canonical SMILES for (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione is C=CCC1(CC=C)C(=O)CC(C)CC1=O.C=CCC1(CC=C)C(=O)C[C@H](C)CC1O.
What is the InChIKey of (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
The InChIKey is ARTQRURKPKTBGN-QUUNXCOLSA-N. The full InChI is InChI=1S/C13H20O2.C13H18O2/c2*1-4-6-13(7-5-2)11(14)8-10(3)9-12(13)15/h4-5,10-11,14H,1-2,6-9H2,3H3;4-5,10H,1-2,6-9H2,3H3/t10-,11?;/m1./s1.
What are the key properties of (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
(5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione has a molecular weight of 414.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione is sourced from PubChem (CID 157209880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).