2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid

C19H32O5 — CID 54120122

IUPAC2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCOC(O)C(=O)O
InChIInChI=1S/C19H32O5/c1-2-3-4-5-6-7-10-15-12-13-17(20)16(15)11-8-9-14-24-19(23)18(21)22/h7,10,15-16,19,23H,2-6,8-9,11-14H2,1H3,(H,21,22)/t15-,16+,19?/m0/s1
InChIKeyNNBVCKUOHVUBHP-GWFKTICUSA-N
MW340.46 g/mol
LogP3.70
Rot. Bonds13

About 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid

2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid (PubChem CID 54120122) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
PubChem CID54120122
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCOC(O)C(=O)O
InChIInChI=1S/C19H32O5/c1-2-3-4-5-6-7-10-15-12-13-17(20)16(15)11-8-9-14-24-19(23)18(21)22/h7,10,15-16,19,23H,2-6,8-9,11-14H2,1H3,(H,21,22)/t15-,16+,19?/m0/s1
InChIKeyNNBVCKUOHVUBHP-GWFKTICUSA-N
XLogP3.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 173439856
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
CID 57263277
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
CID 91873511
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid (CID 54120122) is 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid is CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCOC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid?
The InChIKey is NNBVCKUOHVUBHP-GWFKTICUSA-N. The full InChI is InChI=1S/C19H32O5/c1-2-3-4-5-6-7-10-15-12-13-17(20)16(15)11-8-9-14-24-19(23)18(21)22/h7,10,15-16,19,23H,2-6,8-9,11-14H2,1H3,(H,21,22)/t15-,16+,19?/m0/s1.
What are the key properties of 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid?
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid has a molecular weight of 340.46 g/mol, XLogP of 3.70, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 54120122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).