2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid

C11H14O3 — CID 139986974

IUPAC2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid
SMILESC#CCCC1C(=O)CCC1CC(=O)O
InChIInChI=1S/C11H14O3/c1-2-3-4-9-8(7-11(13)14)5-6-10(9)12/h1,8-9H,3-7H2,(H,13,14)
InChIKeyXVSPMGLOYSSHNG-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.47
Rot. Bonds4

About 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid

2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid (PubChem CID 139986974) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid.

Molecular Properties

Compound Name2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid
PubChem CID139986974
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid
SMILESC#CCCC1C(=O)CCC1CC(=O)O
InChIInChI=1S/C11H14O3/c1-2-3-4-9-8(7-11(13)14)5-6-10(9)12/h1,8-9H,3-7H2,(H,13,14)
InChIKeyXVSPMGLOYSSHNG-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
CID 149288803
2-[(1R,2R)-2-[(4S)-4-hydroxypentyl]-3-oxocyclopentyl]acetic acid
CID 163089479
2-but-3-ynyl-3-methylcyclopentan-1-one
CID 11275107
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
CID 175288857
2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
CID 157449570
2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid
CID 25190960
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid
CID 71620241
2-[(1R,2R)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]cyclopentyl]acetic acid
CID 162940427
6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
CID 21403741

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid?
The IUPAC name of 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid (CID 139986974) is 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid.
What is the SMILES notation for 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid?
The canonical SMILES for 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid is C#CCCC1C(=O)CCC1CC(=O)O.
What is the InChIKey of 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid?
The InChIKey is XVSPMGLOYSSHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-4-9-8(7-11(13)14)5-6-10(9)12/h1,8-9H,3-7H2,(H,13,14).
What are the key properties of 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid?
2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid has a molecular weight of 194.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid is sourced from PubChem (CID 139986974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).