3-ethynyl-2-methylcyclohex-2-en-1-ol

C9H12O — CID 45079264

IUPAC3-ethynyl-2-methylcyclohex-2-en-1-ol
SMILESC#CC1=C(C)C(O)CCC1
InChIInChI=1S/C9H12O/c1-3-8-5-4-6-9(10)7(8)2/h1,9-10H,4-6H2,2H3
InChIKeyMWSAGQSNKVHFJV-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.48
Rot. Bonds

About 3-ethynyl-2-methylcyclohex-2-en-1-ol

3-ethynyl-2-methylcyclohex-2-en-1-ol (PubChem CID 45079264) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3-ethynyl-2-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-ethynyl-2-methylcyclohex-2-en-1-ol
PubChem CID45079264
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3-ethynyl-2-methylcyclohex-2-en-1-ol
SMILESC#CC1=C(C)C(O)CCC1
InChIInChI=1S/C9H12O/c1-3-8-5-4-6-9(10)7(8)2/h1,9-10H,4-6H2,2H3
InChIKeyMWSAGQSNKVHFJV-UHFFFAOYSA-N
XLogP1.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.48
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 3-ethynyl-2-methylcyclohex-2-en-1-ol?
The IUPAC name of 3-ethynyl-2-methylcyclohex-2-en-1-ol (CID 45079264) is 3-ethynyl-2-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-ethynyl-2-methylcyclohex-2-en-1-ol?
The canonical SMILES for 3-ethynyl-2-methylcyclohex-2-en-1-ol is C#CC1=C(C)C(O)CCC1.
What is the InChIKey of 3-ethynyl-2-methylcyclohex-2-en-1-ol?
The InChIKey is MWSAGQSNKVHFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-8-5-4-6-9(10)7(8)2/h1,9-10H,4-6H2,2H3.
What are the key properties of 3-ethynyl-2-methylcyclohex-2-en-1-ol?
3-ethynyl-2-methylcyclohex-2-en-1-ol has a molecular weight of 136.19 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 45079264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).