4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene

C11H20O — CID 18541577

IUPAC4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene
SMILESC=CCC(CC=C)OC(C)(C)C
InChIInChI=1S/C11H20O/c1-6-8-10(9-7-2)12-11(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyWRJMQIYHMAIRLI-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.32
Rot. Bonds5

About 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene

4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene (PubChem CID 18541577) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene
PubChem CID18541577
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene
SMILESC=CCC(CC=C)OC(C)(C)C
InChIInChI=1S/C11H20O/c1-6-8-10(9-7-2)12-11(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyWRJMQIYHMAIRLI-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene (CID 18541577) is 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene is C=CCC(CC=C)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene?
The InChIKey is WRJMQIYHMAIRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-6-8-10(9-7-2)12-11(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene?
4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene has a molecular weight of 168.28 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]hepta-1,6-diene is sourced from PubChem (CID 18541577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).