3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne

C12H20O2 — CID 101073797

IUPAC3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne
SMILESC#CCC(C)(C)C(C=C)OCOCC
InChIInChI=1S/C12H20O2/c1-6-9-12(4,5)11(7-2)14-10-13-8-3/h1,7,11H,2,8-10H2,3-5H3
InChIKeyNROVALKEWXPOGW-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.60
Rot. Bonds7

About 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne

3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne (PubChem CID 101073797) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne.

Molecular Properties

Compound Name3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne
PubChem CID101073797
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne
SMILESC#CCC(C)(C)C(C=C)OCOCC
InChIInChI=1S/C12H20O2/c1-6-9-12(4,5)11(7-2)14-10-13-8-3/h1,7,11H,2,8-10H2,3-5H3
InChIKeyNROVALKEWXPOGW-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.60
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': '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-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne?
The IUPAC name of 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne (CID 101073797) is 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne.
What is the SMILES notation for 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne?
The canonical SMILES for 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne is C#CCC(C)(C)C(C=C)OCOCC.
What is the InChIKey of 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne?
The InChIKey is NROVALKEWXPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-9-12(4,5)11(7-2)14-10-13-8-3/h1,7,11H,2,8-10H2,3-5H3.
What are the key properties of 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne?
3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne has a molecular weight of 196.29 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne is sourced from PubChem (CID 101073797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).