(3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one

C20H36O4 — CID 71684369

IUPAC(3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O)/C=C/[C@H]1C(O)CC(=O)C1CCCCCCCO
InChIInChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3/b13-12+/t16?,17?,18-,20?/m1/s1
InChIKeyCMHCOGHTKXUQKW-DDJYWPMDSA-N
MW340.50 g/mol
LogP3.38
Rot. Bonds13

About (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one

(3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 71684369) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
PubChem CID71684369
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O)/C=C/[C@H]1C(O)CC(=O)C1CCCCCCCO
InChIInChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3/b13-12+/t16?,17?,18-,20?/m1/s1
InChIKeyCMHCOGHTKXUQKW-DDJYWPMDSA-N
XLogP3.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
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 (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The IUPAC name of (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one (CID 71684369) is (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCCC(O)/C=C/[C@H]1C(O)CC(=O)C1CCCCCCCO.
What is the InChIKey of (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is CMHCOGHTKXUQKW-DDJYWPMDSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3/b13-12+/t16?,17?,18-,20?/m1/s1.
What are the key properties of (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
(3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 340.50 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 71684369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).