2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid

C24H40O6 — CID 57263277

IUPAC2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
SMILESCCC=CCCC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(C(=O)O)C(O)OCC(C)O
InChIInChI=1S/C24H40O6/c1-3-4-5-6-7-9-12-19-15-16-22(26)20(19)13-10-8-11-14-21(23(27)28)24(29)30-17-18(2)25/h4-5,9,12,18-21,24-25,29H,3,6-8,10-11,13-17H2,1-2H3,(H,27,28)/t18?,19-,20+,21?,24?/m0/s1
InChIKeyOPFIMCGROCJBTO-VRAWUHFASA-N
MW424.58 g/mol
LogP4.25
Rot. Bonds16

About 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid

2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid (PubChem CID 57263277) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
PubChem CID57263277
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
SMILESCCC=CCCC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(C(=O)O)C(O)OCC(C)O
InChIInChI=1S/C24H40O6/c1-3-4-5-6-7-9-12-19-15-16-22(26)20(19)13-10-8-11-14-21(23(27)28)24(29)30-17-18(2)25/h4-5,9,12,18-21,24-25,29H,3,6-8,10-11,13-17H2,1-2H3,(H,27,28)/t18?,19-,20+,21?,24?/m0/s1
InChIKeyOPFIMCGROCJBTO-VRAWUHFASA-N
XLogP4.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
CID 57140559
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 57198673
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid (CID 57263277) is 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid is CCC=CCCC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(C(=O)O)C(O)OCC(C)O.
What is the InChIKey of 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid?
The InChIKey is OPFIMCGROCJBTO-VRAWUHFASA-N. The full InChI is InChI=1S/C24H40O6/c1-3-4-5-6-7-9-12-19-15-16-22(26)20(19)13-10-8-11-14-21(23(27)28)24(29)30-17-18(2)25/h4-5,9,12,18-21,24-25,29H,3,6-8,10-11,13-17H2,1-2H3,(H,27,28)/t18?,19-,20+,21?,24?/m0/s1.
What are the key properties of 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid?
2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid has a molecular weight of 424.58 g/mol, XLogP of 4.25, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 57263277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).