1-ethynyl-4-(methoxymethoxymethyl)benzene

C11H12O2 — CID 14481693

IUPAC1-ethynyl-4-(methoxymethoxymethyl)benzene
SMILESC#Cc1ccc(COCOC)cc1
InChIInChI=1S/C11H12O2/c1-3-10-4-6-11(7-5-10)8-13-9-12-2/h1,4-7H,8-9H2,2H3
InChIKeyXJOLOZNZTMKHDZ-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.79
Rot. Bonds4

About 1-ethynyl-4-(methoxymethoxymethyl)benzene

1-ethynyl-4-(methoxymethoxymethyl)benzene (PubChem CID 14481693) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-ethynyl-4-(methoxymethoxymethyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-(methoxymethoxymethyl)benzene
PubChem CID14481693
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1-ethynyl-4-(methoxymethoxymethyl)benzene
SMILESC#Cc1ccc(COCOC)cc1
InChIInChI=1S/C11H12O2/c1-3-10-4-6-11(7-5-10)8-13-9-12-2/h1,4-7H,8-9H2,2H3
InChIKeyXJOLOZNZTMKHDZ-UHFFFAOYSA-N
XLogP1.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(methoxymethoxymethyl)benzene
CID 121009952
1-(ethoxymethyl)-4-ethynylbenzene
CID 86643750
(4-ethynylphenyl)methoxy-dimethylsilane
CID 174611884
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene
CID 21396720
(4-ethynylphenyl)methyl carbamate
CID 126697141
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]phenyl]ethynyl]benzene
CID 102087372
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene;hydrochloride
CID 67583384
1-(methoxymethoxymethyl)-4-pentan-2-ylbenzene
CID 131994370
5-(methoxymethoxymethyl)-2-methylpyridine
CID 10844808
1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane
CID 143570593
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(methoxymethoxymethyl)benzene?
The IUPAC name of 1-ethynyl-4-(methoxymethoxymethyl)benzene (CID 14481693) is 1-ethynyl-4-(methoxymethoxymethyl)benzene.
What is the SMILES notation for 1-ethynyl-4-(methoxymethoxymethyl)benzene?
The canonical SMILES for 1-ethynyl-4-(methoxymethoxymethyl)benzene is C#Cc1ccc(COCOC)cc1.
What is the InChIKey of 1-ethynyl-4-(methoxymethoxymethyl)benzene?
The InChIKey is XJOLOZNZTMKHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-10-4-6-11(7-5-10)8-13-9-12-2/h1,4-7H,8-9H2,2H3.
What are the key properties of 1-ethynyl-4-(methoxymethoxymethyl)benzene?
1-ethynyl-4-(methoxymethoxymethyl)benzene has a molecular weight of 176.21 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(methoxymethoxymethyl)benzene is sourced from PubChem (CID 14481693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).