1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene

C12H11ClO — CID 125480476

IUPAC1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(Cl)cc1)COC
InChIInChI=1S/C12H11ClO/c1-10(9-14-2)3-4-11-5-7-12(13)8-6-11/h5-8H,1,9H2,2H3
InChIKeyHGVFZQDGRRWFJA-UHFFFAOYSA-N
MW206.67 g/mol
LogP2.89
Rot. Bonds2

About 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene

1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene (PubChem CID 125480476) has the molecular formula C12H11ClO and a molecular weight of 206.67 g/mol. Its IUPAC name is 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene
PubChem CID125480476
Molecular FormulaC12H11ClO
Molecular Weight206.67 g/mol
Exact Mass206.05
IUPAC Name1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(Cl)cc1)COC
InChIInChI=1S/C12H11ClO/c1-10(9-14-2)3-4-11-5-7-12(13)8-6-11/h5-8H,1,9H2,2H3
InChIKeyHGVFZQDGRRWFJA-UHFFFAOYSA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 52.89
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 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene?
The IUPAC name of 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene (CID 125480476) is 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene is C=C(C#Cc1ccc(Cl)cc1)COC.
What is the InChIKey of 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene?
The InChIKey is HGVFZQDGRRWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO/c1-10(9-14-2)3-4-11-5-7-12(13)8-6-11/h5-8H,1,9H2,2H3.
What are the key properties of 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene?
1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene has a molecular weight of 206.67 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene is sourced from PubChem (CID 125480476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).