(4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol

C12H12O2 — CID 88516049

IUPAC(4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol
SMILESOCC#C/C=C1\CCC=C1C#CCO
InChIInChI=1S/C12H12O2/c13-9-2-1-5-11-6-3-7-12(11)8-4-10-14/h5,7,13-14H,3,6,9-10H2/b11-5+
InChIKeyLXRVZCGPQLJKMZ-VZUCSPMQSA-N
MW188.23 g/mol
LogP0.62
Rot. Bonds

About (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol

(4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol (PubChem CID 88516049) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol.

Molecular Properties

Compound Name(4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol
PubChem CID88516049
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol
SMILESOCC#C/C=C1\CCC=C1C#CCO
InChIInChI=1S/C12H12O2/c13-9-2-1-5-11-6-3-7-12(11)8-4-10-14/h5,7,13-14H,3,6,9-10H2/b11-5+
InChIKeyLXRVZCGPQLJKMZ-VZUCSPMQSA-N
XLogP0.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.62
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 (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol?
The IUPAC name of (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol (CID 88516049) is (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol.
What is the SMILES notation for (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol?
The canonical SMILES for (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol is OCC#C/C=C1\CCC=C1C#CCO.
What is the InChIKey of (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol?
The InChIKey is LXRVZCGPQLJKMZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H12O2/c13-9-2-1-5-11-6-3-7-12(11)8-4-10-14/h5,7,13-14H,3,6,9-10H2/b11-5+.
What are the key properties of (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol?
(4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol has a molecular weight of 188.23 g/mol, XLogP of 0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-(3-hydroxyprop-1-ynyl)cyclopent-2-en-1-ylidene]but-2-yn-1-ol is sourced from PubChem (CID 88516049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).