methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate

C22H36O4 — CID 54495912

IUPACmethyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate
SMILESCCCCCC(O)C=C[C@@H]1C(CC=CCCC(C)C(=O)OC)=CC[C@H]1O
InChIInChI=1S/C22H36O4/c1-4-5-7-12-19(23)14-15-20-18(13-16-21(20)24)11-9-6-8-10-17(2)22(25)26-3/h6,9,13-15,17,19-21,23-24H,4-5,7-8,10-12,16H2,1-3H3/t17?,19?,20-,21-/m1/s1
InChIKeyXZBZCSDHCNLJFN-CGNZLSCGSA-N
MW364.53 g/mol
LogP4.33
Rot. Bonds12

About methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate

methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate (PubChem CID 54495912) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate
PubChem CID54495912
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate
SMILESCCCCCC(O)C=C[C@@H]1C(CC=CCCC(C)C(=O)OC)=CC[C@H]1O
InChIInChI=1S/C22H36O4/c1-4-5-7-12-19(23)14-15-20-18(13-16-21(20)24)11-9-6-8-10-17(2)22(25)26-3/h6,9,13-15,17,19-21,23-24H,4-5,7-8,10-12,16H2,1-3H3/t17?,19?,20-,21-/m1/s1
InChIKeyXZBZCSDHCNLJFN-CGNZLSCGSA-N
XLogP4.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate?
The IUPAC name of methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate (CID 54495912) is methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate.
What is the SMILES notation for methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate?
The canonical SMILES for methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate is CCCCCC(O)C=C[C@@H]1C(CC=CCCC(C)C(=O)OC)=CC[C@H]1O.
What is the InChIKey of methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate?
The InChIKey is XZBZCSDHCNLJFN-CGNZLSCGSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-5-7-12-19(23)14-15-20-18(13-16-21(20)24)11-9-6-8-10-17(2)22(25)26-3/h6,9,13-15,17,19-21,23-24H,4-5,7-8,10-12,16H2,1-3H3/t17?,19?,20-,21-/m1/s1.
What are the key properties of methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate?
methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate has a molecular weight of 364.53 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate is sourced from PubChem (CID 54495912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).