(2S)-oct-4-yn-2-ol

C8H14O — CID 40565463

IUPAC(2S)-oct-4-yn-2-ol
SMILESCCCC#CC[C@H](C)O
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h8-9H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyBKGZMBTUPJVTIZ-QMMMGPOBSA-N
MW126.20 g/mol
LogP1.56
Rot. Bonds2

About (2S)-oct-4-yn-2-ol

(2S)-oct-4-yn-2-ol (PubChem CID 40565463) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (2S)-oct-4-yn-2-ol.

Molecular Properties

Compound Name(2S)-oct-4-yn-2-ol
PubChem CID40565463
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(2S)-oct-4-yn-2-ol
SMILESCCCC#CC[C@H](C)O
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h8-9H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyBKGZMBTUPJVTIZ-QMMMGPOBSA-N
XLogP1.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2S)-oct-4-yn-2-ol?
The IUPAC name of (2S)-oct-4-yn-2-ol (CID 40565463) is (2S)-oct-4-yn-2-ol.
What is the SMILES notation for (2S)-oct-4-yn-2-ol?
The canonical SMILES for (2S)-oct-4-yn-2-ol is CCCC#CC[C@H](C)O.
What is the InChIKey of (2S)-oct-4-yn-2-ol?
The InChIKey is BKGZMBTUPJVTIZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h8-9H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-oct-4-yn-2-ol?
(2S)-oct-4-yn-2-ol has a molecular weight of 126.20 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-oct-4-yn-2-ol is sourced from PubChem (CID 40565463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).