3-chloro-6-methoxy-6-methylhept-1-en-4-yne

C9H13ClO — CID 19827328

IUPAC3-chloro-6-methoxy-6-methylhept-1-en-4-yne
SMILESC=CC(Cl)C#CC(C)(C)OC
InChIInChI=1S/C9H13ClO/c1-5-8(10)6-7-9(2,3)11-4/h5,8H,1H2,2-4H3
InChIKeyWXGSWXUMZLFUSH-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.21
Rot. Bonds2

About 3-chloro-6-methoxy-6-methylhept-1-en-4-yne

3-chloro-6-methoxy-6-methylhept-1-en-4-yne (PubChem CID 19827328) has the molecular formula C9H13ClO and a molecular weight of 172.66 g/mol. Its IUPAC name is 3-chloro-6-methoxy-6-methylhept-1-en-4-yne.

Molecular Properties

Compound Name3-chloro-6-methoxy-6-methylhept-1-en-4-yne
PubChem CID19827328
Molecular FormulaC9H13ClO
Molecular Weight172.66 g/mol
Exact Mass172.07
IUPAC Name3-chloro-6-methoxy-6-methylhept-1-en-4-yne
SMILESC=CC(Cl)C#CC(C)(C)OC
InChIInChI=1S/C9H13ClO/c1-5-8(10)6-7-9(2,3)11-4/h5,8H,1H2,2-4H3
InChIKeyWXGSWXUMZLFUSH-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-6-methylhept-1-en-4-yne?
The IUPAC name of 3-chloro-6-methoxy-6-methylhept-1-en-4-yne (CID 19827328) is 3-chloro-6-methoxy-6-methylhept-1-en-4-yne.
What is the SMILES notation for 3-chloro-6-methoxy-6-methylhept-1-en-4-yne?
The canonical SMILES for 3-chloro-6-methoxy-6-methylhept-1-en-4-yne is C=CC(Cl)C#CC(C)(C)OC.
What is the InChIKey of 3-chloro-6-methoxy-6-methylhept-1-en-4-yne?
The InChIKey is WXGSWXUMZLFUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c1-5-8(10)6-7-9(2,3)11-4/h5,8H,1H2,2-4H3.
What are the key properties of 3-chloro-6-methoxy-6-methylhept-1-en-4-yne?
3-chloro-6-methoxy-6-methylhept-1-en-4-yne has a molecular weight of 172.66 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-6-methylhept-1-en-4-yne is sourced from PubChem (CID 19827328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).