2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene

C11H14O — CID 163818511

IUPAC2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene
SMILESC#CC1=C(C)CC(OC)C=C1C
InChIInChI=1S/C11H14O/c1-5-11-8(2)6-10(12-4)7-9(11)3/h1,6,10H,7H2,2-4H3
InChIKeyNTKFIALVFCXOCR-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.30
Rot. Bonds1

About 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene

2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene (PubChem CID 163818511) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene
PubChem CID163818511
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene
SMILESC#CC1=C(C)CC(OC)C=C1C
InChIInChI=1S/C11H14O/c1-5-11-8(2)6-10(12-4)7-9(11)3/h1,6,10H,7H2,2-4H3
InChIKeyNTKFIALVFCXOCR-UHFFFAOYSA-N
XLogP2.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
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 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene (CID 163818511) is 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene is C#CC1=C(C)CC(OC)C=C1C.
What is the InChIKey of 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene?
The InChIKey is NTKFIALVFCXOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-5-11-8(2)6-10(12-4)7-9(11)3/h1,6,10H,7H2,2-4H3.
What are the key properties of 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene?
2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene has a molecular weight of 162.23 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-methoxy-1,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 163818511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).