6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid

C16H22O4 — CID 21403664

IUPAC6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid
SMILESCCC(=O)/C=C/C1CCC(O)C1CC#CCCC(=O)O
InChIInChI=1S/C16H22O4/c1-2-13(17)10-8-12-9-11-15(18)14(12)6-4-3-5-7-16(19)20/h8,10,12,14-15,18H,2,5-7,9,11H2,1H3,(H,19,20)/b10-8+
InChIKeyUCADBIFWLAKHPU-CSKARUKUSA-N
MW278.35 g/mol
LogP2.17
Rot. Bonds6

About 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid

6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid (PubChem CID 21403664) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid.

Molecular Properties

Compound Name6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid
PubChem CID21403664
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid
SMILESCCC(=O)/C=C/C1CCC(O)C1CC#CCCC(=O)O
InChIInChI=1S/C16H22O4/c1-2-13(17)10-8-12-9-11-15(18)14(12)6-4-3-5-7-16(19)20/h8,10,12,14-15,18H,2,5-7,9,11H2,1H3,(H,19,20)/b10-8+
InChIKeyUCADBIFWLAKHPU-CSKARUKUSA-N
XLogP2.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid
CID 21403683
8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid
CID 21403608
6-[2-hydroxy-5-(3-oxohex-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57284692
6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57257251
7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
CID 57257405
8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid
CID 57255641
6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747
(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 58806910
2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid
CID 88761528
7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 123235478
(E)-1-(4-bromo-5-methylthiophen-2-yl)sulfanyl-4-[(1R,2R)-3-hydroxy-2-prop-2-enylcyclopentyl]but-3-en-2-one;butanoic acid;ethane
CID 143187122
7-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid?
The IUPAC name of 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid (CID 21403664) is 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid.
What is the SMILES notation for 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid?
The canonical SMILES for 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid is CCC(=O)/C=C/C1CCC(O)C1CC#CCCC(=O)O.
What is the InChIKey of 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid?
The InChIKey is UCADBIFWLAKHPU-CSKARUKUSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-13(17)10-8-12-9-11-15(18)14(12)6-4-3-5-7-16(19)20/h8,10,12,14-15,18H,2,5-7,9,11H2,1H3,(H,19,20)/b10-8+.
What are the key properties of 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid?
6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid is sourced from PubChem (CID 21403664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).