1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene

C13H14O — CID 144572953

IUPAC1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene
SMILESC#Cc1ccccc1C(C)C(=C)OC
InChIInChI=1S/C13H14O/c1-5-12-8-6-7-9-13(12)10(2)11(3)14-4/h1,6-10H,3H2,2,4H3
InChIKeyOJERVRATENLPCE-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.93
Rot. Bonds3

About 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene

1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene (PubChem CID 144572953) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene.

Molecular Properties

Compound Name1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene
PubChem CID144572953
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene
SMILESC#Cc1ccccc1C(C)C(=C)OC
InChIInChI=1S/C13H14O/c1-5-12-8-6-7-9-13(12)10(2)11(3)14-4/h1,6-10H,3H2,2,4H3
InChIKeyOJERVRATENLPCE-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methyl 2-(2-ethynylphenyl)propanoate;methyl 2-[2-(2-trimethylsilylethynyl)phenyl]acetate;methyl 2-[2-(2-trimethylsilylethynyl)phenyl]propanoate
CID 158953370

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene?
The IUPAC name of 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene (CID 144572953) is 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene.
What is the SMILES notation for 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene?
The canonical SMILES for 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene is C#Cc1ccccc1C(C)C(=C)OC.
What is the InChIKey of 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene?
The InChIKey is OJERVRATENLPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-5-12-8-6-7-9-13(12)10(2)11(3)14-4/h1,6-10H,3H2,2,4H3.
What are the key properties of 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene?
1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene has a molecular weight of 186.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene is sourced from PubChem (CID 144572953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).