4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione

C22H34O4 — CID 91041712

IUPAC4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
SMILESCC(C)=CCC(O)C1(C)C(=O)C(C(=O)CC(C)C)C(=O)C1CC=C(C)C
InChIInChI=1S/C22H34O4/c1-13(2)8-10-16-20(25)19(17(23)12-15(5)6)21(26)22(16,7)18(24)11-9-14(3)4/h8-9,15-16,18-19,24H,10-12H2,1-7H3
InChIKeyHAAHCINHFAKTFY-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.07
Rot. Bonds8

About 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione

4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione (PubChem CID 91041712) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
PubChem CID91041712
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
SMILESCC(C)=CCC(O)C1(C)C(=O)C(C(=O)CC(C)C)C(=O)C1CC=C(C)C
InChIInChI=1S/C22H34O4/c1-13(2)8-10-16-20(25)19(17(23)12-15(5)6)21(26)22(16,7)18(24)11-9-14(3)4/h8-9,15-16,18-19,24H,10-12H2,1-7H3
InChIKeyHAAHCINHFAKTFY-UHFFFAOYSA-N
XLogP4.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.07
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'}

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Related Compounds

9-Oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol
CID 23255012
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 44583849
9-Oxo-9,11-seco-campest-5-en-3beta,11-diol
CID 52931365
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 53381437
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 163045361
Adhumulinic acid
CID 131750966
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 23255014
(2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 23255015
(1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one
CID 70676028
3beta,11-Dihydroxy-24-methyl-9,11-secocholest-5-en-9,23-dione
CID 156581873
3beta,11-Dihydroxy-24-methylene-9,11-secocholest-5-en-9,23-dione
CID 156581874
(1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione
CID 44634640

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The IUPAC name of 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione (CID 91041712) is 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione is CC(C)=CCC(O)C1(C)C(=O)C(C(=O)CC(C)C)C(=O)C1CC=C(C)C.
What is the InChIKey of 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The InChIKey is HAAHCINHFAKTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(2)8-10-16-20(25)19(17(23)12-15(5)6)21(26)22(16,7)18(24)11-9-14(3)4/h8-9,15-16,18-19,24H,10-12H2,1-7H3.
What are the key properties of 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione has a molecular weight of 362.51 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione is sourced from PubChem (CID 91041712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).