4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene

C12H22O — CID 18541550

IUPAC4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene
SMILESC=CCCC(CC=C)OC(C)(C)C
InChIInChI=1S/C12H22O/c1-6-8-10-11(9-7-2)13-12(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyFEGHALXTTYXCKJ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.71
Rot. Bonds6

About 4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene

4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene (PubChem CID 18541550) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene
PubChem CID18541550
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene
SMILESC=CCCC(CC=C)OC(C)(C)C
InChIInChI=1S/C12H22O/c1-6-8-10-11(9-7-2)13-12(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyFEGHALXTTYXCKJ-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.71
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]octa-1,7-diene?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene (CID 18541550) is 4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene is C=CCCC(CC=C)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene?
The InChIKey is FEGHALXTTYXCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-8-10-11(9-7-2)13-12(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene?
4-[(2-methylpropan-2-yl)oxy]octa-1,7-diene has a molecular weight of 182.31 g/mol, XLogP of 3.71, 6 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]octa-1,7-diene is sourced from PubChem (CID 18541550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).