methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

C21H34O4 — CID 70629103

IUPACmethyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCC(O)C(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-9-12-17-15-16-19(22)18(17)13-10-8-11-14-20(23)21(24)25-2/h8-10,12,17-18,20,23H,3-7,11,13-16H2,1-2H3/b10-8-,12-9+/t17-,18+,20?/m0/s1
InChIKeyUYHJITMVPGJLML-HWGYJCGOSA-N
MW350.50 g/mol
LogP4.37
Rot. Bonds12

About methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70629103) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID70629103
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCC(O)C(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-9-12-17-15-16-19(22)18(17)13-10-8-11-14-20(23)21(24)25-2/h8-10,12,17-18,20,23H,3-7,11,13-16H2,1-2H3/b10-8-,12-9+/t17-,18+,20?/m0/s1
InChIKeyUYHJITMVPGJLML-HWGYJCGOSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 57203574
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54158140
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate (CID 70629103) is methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate is CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCC(O)C(=O)OC.
What is the InChIKey of methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is UYHJITMVPGJLML-HWGYJCGOSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-9-12-17-15-16-19(22)18(17)13-10-8-11-14-20(23)21(24)25-2/h8-10,12,17-18,20,23H,3-7,11,13-16H2,1-2H3/b10-8-,12-9+/t17-,18+,20?/m0/s1.
What are the key properties of methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 350.50 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70629103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).