methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C13H22O3 — CID 162969489

IUPACmethyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILESCC/C=C\C[C@H]1[C@H](CC(=O)OC)CC[C@@H]1O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11-,12-/m0/s1
InChIKeyOOYCGMQJIWHWHA-FZHXTVGLSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 162969489) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
PubChem CID162969489
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILESCC/C=C\C[C@H]1[C@H](CC(=O)OC)CC[C@@H]1O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11-,12-/m0/s1
InChIKeyOOYCGMQJIWHWHA-FZHXTVGLSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cucurbic acid
CID 6123064
(+)-Cucurbic acid
CID 5281159
Methyl cucurbate
CID 11009664
methyl 2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14037104
Eiseniaiodide B
CID 11452880
Tetranor-PGF1alpha
CID 52921878
Tetranor-PGD1
CID 52921880
Methyl-6-epi-cucurbate
CID 11107054
methyl 2-[(1R,2R,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 11195486
(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
CID 10244894
ecklonialactone C
CID 10470536
(E)-2-(3-Hydroxy-2-(pent-2-en-1-yl)cyclopentyl)acetic acid
CID 441565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 162969489) is methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\C[C@H]1[C@H](CC(=O)OC)CC[C@@H]1O.
What is the InChIKey of methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The InChIKey is OOYCGMQJIWHWHA-FZHXTVGLSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11-,12-/m0/s1.
What are the key properties of methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 162969489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).