(1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol

C9H8O2 — CID 10909719

IUPAC(1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol
SMILESC#CC#CC1=C[C@H](O)C[C@@H]1O
InChIInChI=1S/C9H8O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,8-11H,6H2/t8-,9-/m0/s1
InChIKeyCJQQKSVOADEXIS-IUCAKERBSA-N
MW148.16 g/mol
LogP-0.33
Rot. Bonds

About (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol

(1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol (PubChem CID 10909719) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol
PubChem CID10909719
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name(1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol
SMILESC#CC#CC1=C[C@H](O)C[C@@H]1O
InChIInChI=1S/C9H8O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,8-11H,6H2/t8-,9-/m0/s1
InChIKeyCJQQKSVOADEXIS-IUCAKERBSA-N
XLogP-0.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol?
The IUPAC name of (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol (CID 10909719) is (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol.
What is the SMILES notation for (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol?
The canonical SMILES for (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol is C#CC#CC1=C[C@H](O)C[C@@H]1O.
What is the InChIKey of (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol?
The InChIKey is CJQQKSVOADEXIS-IUCAKERBSA-N. The full InChI is InChI=1S/C9H8O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,8-11H,6H2/t8-,9-/m0/s1.
What are the key properties of (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol?
(1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol has a molecular weight of 148.16 g/mol, XLogP of -0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-4-buta-1,3-diynylcyclopent-4-ene-1,3-diol is sourced from PubChem (CID 10909719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).