3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene

C12H22O — CID 89130744

IUPAC3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene
SMILESC=CCC(C=C)C(C)OC(C)(C)C
InChIInChI=1S/C12H22O/c1-7-9-11(8-2)10(3)13-12(4,5)6/h7-8,10-11H,1-2,9H2,3-6H3
InChIKeyDJLIQMZBZWKWKM-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds5

About 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene

3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene (PubChem CID 89130744) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene
PubChem CID89130744
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene
SMILESC=CCC(C=C)C(C)OC(C)(C)C
InChIInChI=1S/C12H22O/c1-7-9-11(8-2)10(3)13-12(4,5)6/h7-8,10-11H,1-2,9H2,3-6H3
InChIKeyDJLIQMZBZWKWKM-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
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 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene (CID 89130744) is 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene is C=CCC(C=C)C(C)OC(C)(C)C.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene?
The InChIKey is DJLIQMZBZWKWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-7-9-11(8-2)10(3)13-12(4,5)6/h7-8,10-11H,1-2,9H2,3-6H3.
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene?
3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene has a molecular weight of 182.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxy]ethyl]hexa-1,5-diene is sourced from PubChem (CID 89130744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).