methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate

C15H24O4 — CID 163109037

IUPACmethyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate
SMILESCCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/C15H24O4/c1-5-6-7-8-15(18)11(3)10(2)14(17)12(15)9-13(16)19-4/h12,18H,5-9H2,1-4H3/t12-,15-/m0/s1
InChIKeyGMVFGCKNGBRHNW-WFASDCNBSA-N
MW268.35 g/mol
LogP2.40
Rot. Bonds6

About methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate

methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate (PubChem CID 163109037) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate
PubChem CID163109037
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate
SMILESCCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/C15H24O4/c1-5-6-7-8-15(18)11(3)10(2)14(17)12(15)9-13(16)19-4/h12,18H,5-9H2,1-4H3/t12-,15-/m0/s1
InChIKeyGMVFGCKNGBRHNW-WFASDCNBSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
CID 155542536
(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 155558868
methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 162940748
ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate
CID 162860400
2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid
CID 163108736
methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate
CID 163109463
2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid
CID 163110639
(4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 163124538
(4R,5R)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 163124539
methyl (4R,9aR)-1-(hydroxymethyl)-2-methyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 376190
(E)-methyl-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-enyl) acrylate
CID 171118741
Methyl 1-(hydroxymethyl)-2-methyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 495494

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate (CID 163109037) is methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate is CCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate?
The InChIKey is GMVFGCKNGBRHNW-WFASDCNBSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-6-7-8-15(18)11(3)10(2)14(17)12(15)9-13(16)19-4/h12,18H,5-9H2,1-4H3/t12-,15-/m0/s1.
What are the key properties of methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate?
methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate has a molecular weight of 268.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate is sourced from PubChem (CID 163109037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).