2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid

C21H32O5 — CID 54060224

IUPAC2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid
SMILESC#CC(C=CC1CCC(O)C1C(=O)O)(CCCCC)OC1CCCCO1
InChIInChI=1S/C21H32O5/c1-3-5-7-13-21(4-2,26-18-9-6-8-15-25-18)14-12-16-10-11-17(22)19(16)20(23)24/h2,12,14,16-19,22H,3,5-11,13,15H2,1H3,(H,23,24)
InChIKeyLZECOJXTKYEUAK-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.51
Rot. Bonds9

About 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid

2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid (PubChem CID 54060224) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid
PubChem CID54060224
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid
SMILESC#CC(C=CC1CCC(O)C1C(=O)O)(CCCCC)OC1CCCCO1
InChIInChI=1S/C21H32O5/c1-3-5-7-13-21(4-2,26-18-9-6-8-15-25-18)14-12-16-10-11-17(22)19(16)20(23)24/h2,12,14,16-19,22H,3,5-11,13,15H2,1H3,(H,23,24)
InChIKeyLZECOJXTKYEUAK-UHFFFAOYSA-N
XLogP3.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
CID 70558190
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4S)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
CID 70559715
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
CID 70560516
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S,4R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
CID 70593430
2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid
CID 134887213
2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid
CID 135047862
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-en-5-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 14445348
methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12838014
(13E)-(3RS,11alpha,15R)-3-Hydroxy-9-oxo-11,15-bis(tetrahydropyran-2-yloxy)-16,16-dimethylprost-13-enoic acid methyl ester
CID 13055586
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 13472492
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 13472494
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 13560335

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid (CID 54060224) is 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid is C#CC(C=CC1CCC(O)C1C(=O)O)(CCCCC)OC1CCCCO1.
What is the InChIKey of 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is LZECOJXTKYEUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-5-7-13-21(4-2,26-18-9-6-8-15-25-18)14-12-16-10-11-17(22)19(16)20(23)24/h2,12,14,16-19,22H,3,5-11,13,15H2,1H3,(H,23,24).
What are the key properties of 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid?
2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 364.48 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 54060224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).