3-propan-2-yloxyocta-1,7-diene

C11H20O — CID 11275242

IUPAC3-propan-2-yloxyocta-1,7-diene
SMILESC=CCCCC(C=C)OC(C)C
InChIInChI=1S/C11H20O/c1-5-7-8-9-11(6-2)12-10(3)4/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyHCGRUCGAUDLWDD-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.32
Rot. Bonds7

About 3-propan-2-yloxyocta-1,7-diene

3-propan-2-yloxyocta-1,7-diene (PubChem CID 11275242) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-propan-2-yloxyocta-1,7-diene.

Molecular Properties

Compound Name3-propan-2-yloxyocta-1,7-diene
PubChem CID11275242
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-propan-2-yloxyocta-1,7-diene
SMILESC=CCCCC(C=C)OC(C)C
InChIInChI=1S/C11H20O/c1-5-7-8-9-11(6-2)12-10(3)4/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyHCGRUCGAUDLWDD-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxyocta-1,7-diene?
The IUPAC name of 3-propan-2-yloxyocta-1,7-diene (CID 11275242) is 3-propan-2-yloxyocta-1,7-diene.
What is the SMILES notation for 3-propan-2-yloxyocta-1,7-diene?
The canonical SMILES for 3-propan-2-yloxyocta-1,7-diene is C=CCCCC(C=C)OC(C)C.
What is the InChIKey of 3-propan-2-yloxyocta-1,7-diene?
The InChIKey is HCGRUCGAUDLWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-5-7-8-9-11(6-2)12-10(3)4/h5-6,10-11H,1-2,7-9H2,3-4H3.
What are the key properties of 3-propan-2-yloxyocta-1,7-diene?
3-propan-2-yloxyocta-1,7-diene has a molecular weight of 168.28 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxyocta-1,7-diene is sourced from PubChem (CID 11275242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).