(1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol

C11H16O — CID 162413964

IUPAC(1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol
SMILESC#CC[C@@]1(O)CC/C=C\CCC1
InChIInChI=1S/C11H16O/c1-2-8-11(12)9-6-4-3-5-7-10-11/h1,3-4,12H,5-10H2/b4-3-/t11-/m1/s1
InChIKeyZMXNRQGJMZZVFT-DLRQAJBASA-N
MW164.25 g/mol
LogP2.26
Rot. Bonds1

About (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol

(1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol (PubChem CID 162413964) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol.

Molecular Properties

Compound Name(1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol
PubChem CID162413964
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol
SMILESC#CC[C@@]1(O)CC/C=C\CCC1
InChIInChI=1S/C11H16O/c1-2-8-11(12)9-6-4-3-5-7-10-11/h1,3-4,12H,5-10H2/b4-3-/t11-/m1/s1
InChIKeyZMXNRQGJMZZVFT-DLRQAJBASA-N
XLogP2.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol?
The IUPAC name of (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol (CID 162413964) is (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol.
What is the SMILES notation for (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol?
The canonical SMILES for (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol is C#CC[C@@]1(O)CC/C=C\CCC1.
What is the InChIKey of (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol?
The InChIKey is ZMXNRQGJMZZVFT-DLRQAJBASA-N. The full InChI is InChI=1S/C11H16O/c1-2-8-11(12)9-6-4-3-5-7-10-11/h1,3-4,12H,5-10H2/b4-3-/t11-/m1/s1.
What are the key properties of (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol?
(1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol has a molecular weight of 164.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol is sourced from PubChem (CID 162413964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).