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

C11H20O — CID 54569500

IUPAC1-propan-2-yloxyocta-1,3-diene
SMILESCCCCC=CC=COC(C)C
InChIInChI=1S/C11H20O/c1-4-5-6-7-8-9-10-12-11(2)3/h7-11H,4-6H2,1-3H3
InChIKeyZWFWVEVOUQVLML-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.67
Rot. Bonds6

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

1-propan-2-yloxyocta-1,3-diene (PubChem CID 54569500) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-propan-2-yloxyocta-1,3-diene.

Molecular Properties

Compound Name1-propan-2-yloxyocta-1,3-diene
PubChem CID54569500
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name1-propan-2-yloxyocta-1,3-diene
SMILESCCCCC=CC=COC(C)C
InChIInChI=1S/C11H20O/c1-4-5-6-7-8-9-10-12-11(2)3/h7-11H,4-6H2,1-3H3
InChIKeyZWFWVEVOUQVLML-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyocta-1,3-diene?
The IUPAC name of 1-propan-2-yloxyocta-1,3-diene (CID 54569500) is 1-propan-2-yloxyocta-1,3-diene.
What is the SMILES notation for 1-propan-2-yloxyocta-1,3-diene?
The canonical SMILES for 1-propan-2-yloxyocta-1,3-diene is CCCCC=CC=COC(C)C.
What is the InChIKey of 1-propan-2-yloxyocta-1,3-diene?
The InChIKey is ZWFWVEVOUQVLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-4-5-6-7-8-9-10-12-11(2)3/h7-11H,4-6H2,1-3H3.
What are the key properties of 1-propan-2-yloxyocta-1,3-diene?
1-propan-2-yloxyocta-1,3-diene has a molecular weight of 168.28 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyocta-1,3-diene is sourced from PubChem (CID 54569500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).