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

C16H26O4 — CID 162860400

IUPACethyl 2-[(1S,2S)-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)OCC
InChIInChI=1S/C16H26O4/c1-5-7-8-9-16(19)12(4)11(3)15(18)13(16)10-14(17)20-6-2/h13,19H,5-10H2,1-4H3/t13-,16-/m1/s1
InChIKeyZHUQRBWGIWIEKK-CZUORRHYSA-N
MW282.38 g/mol
LogP2.79
Rot. Bonds7

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

ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate (PubChem CID 162860400) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate
PubChem CID162860400
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 2-[(1S,2S)-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)OCC
InChIInChI=1S/C16H26O4/c1-5-7-8-9-16(19)12(4)11(3)15(18)13(16)10-14(17)20-6-2/h13,19H,5-10H2,1-4H3/t13-,16-/m1/s1
InChIKeyZHUQRBWGIWIEKK-CZUORRHYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2S)-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

(5R)-5-[4-[(1S,5R)-1-hydroxy-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]butyl]oxolan-2-one
CID 24850096
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
(5R)-5-[4-[(1S,5R)-1-hydroxy-5-[(E,2R)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]butyl]oxolan-2-one
CID 24850097
(5R)-5-[4-[(1S,5R)-1-hydroxy-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]butyl]oxolan-2-one
CID 24861910
(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582371
(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582372
(2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582373
(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582374
trans-4-Isopropylidene-2-decyl-5-oxo-tetrahydro-furan-3-carboxylic acid
CID 44582396
trans-4-Isopropylidene-2-undecyl-5-oxo-tetrahydrofuran-3-carboxylic acid
CID 44582397
3,13-Dihydroxy-8-oxo-2(9),6-lactaradien-5-oic acid y-lactone
CID 14314435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate (CID 162860400) is ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S)-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)OCC.
What is the InChIKey of ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate?
The InChIKey is ZHUQRBWGIWIEKK-CZUORRHYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-7-8-9-16(19)12(4)11(3)15(18)13(16)10-14(17)20-6-2/h13,19H,5-10H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate?
ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate has a molecular weight of 282.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate is sourced from PubChem (CID 162860400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).