3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne

C13H20O — CID 86253663

IUPAC3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne
SMILESC#CC(C)(CCC=C(C)C)OCC=C
InChIInChI=1S/C13H20O/c1-6-11-14-13(5,7-2)10-8-9-12(3)4/h2,6,9H,1,8,10-11H2,3-5H3
InChIKeyKCZPREAWADRQKG-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.33
Rot. Bonds6

About 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne

3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne (PubChem CID 86253663) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne.

Molecular Properties

Compound Name3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne
PubChem CID86253663
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne
SMILESC#CC(C)(CCC=C(C)C)OCC=C
InChIInChI=1S/C13H20O/c1-6-11-14-13(5,7-2)10-8-9-12(3)4/h2,6,9H,1,8,10-11H2,3-5H3
InChIKeyKCZPREAWADRQKG-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne?
The IUPAC name of 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne (CID 86253663) is 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne.
What is the SMILES notation for 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne?
The canonical SMILES for 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne is C#CC(C)(CCC=C(C)C)OCC=C.
What is the InChIKey of 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne?
The InChIKey is KCZPREAWADRQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-6-11-14-13(5,7-2)10-8-9-12(3)4/h2,6,9H,1,8,10-11H2,3-5H3.
What are the key properties of 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne?
3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne has a molecular weight of 192.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3-prop-2-enoxyoct-6-en-1-yne is sourced from PubChem (CID 86253663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).