4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol

C12H20O — CID 86705006

IUPAC4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol
SMILESCCCCC[C@H]1C[C@@H]1CC#CCO
InChIInChI=1S/C12H20O/c1-2-3-4-7-11-10-12(11)8-5-6-9-13/h11-13H,2-4,7-10H2,1H3/t11-,12-/m0/s1
InChIKeyRADNHTYENFBJSL-RYUDHWBXSA-N
MW180.29 g/mol
LogP2.59
Rot. Bonds5

About 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol

4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol (PubChem CID 86705006) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol
PubChem CID86705006
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol
SMILESCCCCC[C@H]1C[C@@H]1CC#CCO
InChIInChI=1S/C12H20O/c1-2-3-4-7-11-10-12(11)8-5-6-9-13/h11-13H,2-4,7-10H2,1H3/t11-,12-/m0/s1
InChIKeyRADNHTYENFBJSL-RYUDHWBXSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol?
The IUPAC name of 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol (CID 86705006) is 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol.
What is the SMILES notation for 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol?
The canonical SMILES for 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol is CCCCC[C@H]1C[C@@H]1CC#CCO.
What is the InChIKey of 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol?
The InChIKey is RADNHTYENFBJSL-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-7-11-10-12(11)8-5-6-9-13/h11-13H,2-4,7-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol?
4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol has a molecular weight of 180.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-pentylcyclopropyl]but-2-yn-1-ol is sourced from PubChem (CID 86705006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).