4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one

C14H16O4 — CID 155525766

IUPAC4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one
SMILESCC#CC#CC1=C(CCCCO)C(O)C(O)C1=O
InChIInChI=1S/C14H16O4/c1-2-3-4-7-10-11(8-5-6-9-15)13(17)14(18)12(10)16/h13-15,17-18H,5-6,8-9H2,1H3
InChIKeyNDSKXWOIUBWWMQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.22
Rot. Bonds4

About 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one

4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one (PubChem CID 155525766) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one
PubChem CID155525766
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one
SMILESCC#CC#CC1=C(CCCCO)C(O)C(O)C1=O
InChIInChI=1S/C14H16O4/c1-2-3-4-7-10-11(8-5-6-9-15)13(17)14(18)12(10)16/h13-15,17-18H,5-6,8-9H2,1H3
InChIKeyNDSKXWOIUBWWMQ-UHFFFAOYSA-N
XLogP-0.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dihydroterrein
CID 11040921
4,5-Dihydroxy-3-propylcyclopent-2-EN-1-one
CID 23902334
4-Hydroxy-3-methyl-2-pentyl-cyclopent-2-enone
CID 12225756
7-(5-Hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid
CID 44726394
4,5-Dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
CID 51136325
4-Hydroxy-3-(2-methoxyethyl)-2-(oct-1-yn-1-yl)cyclopent-2-en-1-one
CID 71395158
3-Ethyl-4,5-dihydroxy-2-methylcyclopent-2-en-1-one
CID 72741015
(4S)-4-hydroxy-3-methyl-2-pentylcyclopent-2-en-1-one
CID 12225757
(4R)-4-hydroxy-3-methyl-2-pentylcyclopent-2-en-1-one
CID 12225758
2,3,5-Trimethyl-6-(1',6'-dihydroxyhexyl)-1,4-benzoquinone
CID 12881470
2-But-3-ynyl-4-hydroxy-3-methylcyclopent-2-en-1-one
CID 20149029
2-Heptyl-4-hydroxy-3-methylcyclopent-2-en-1-one
CID 20149041

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one?
The IUPAC name of 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one (CID 155525766) is 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one.
What is the SMILES notation for 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one?
The canonical SMILES for 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one is CC#CC#CC1=C(CCCCO)C(O)C(O)C1=O.
What is the InChIKey of 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one?
The InChIKey is NDSKXWOIUBWWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-4-7-10-11(8-5-6-9-15)13(17)14(18)12(10)16/h13-15,17-18H,5-6,8-9H2,1H3.
What are the key properties of 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one?
4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one has a molecular weight of 248.28 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-(4-hydroxybutyl)-2-penta-1,3-diynylcyclopent-2-en-1-one is sourced from PubChem (CID 155525766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).