2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene

C15H28O — CID 90962713

IUPAC2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene
SMILESC=C(C)CCCC=C(C)COCCC(C)C
InChIInChI=1S/C15H28O/c1-13(2)8-6-7-9-15(5)12-16-11-10-14(3)4/h9,14H,1,6-8,10-12H2,2-5H3
InChIKeyPTWDSWHCWQSXHI-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.74
Rot. Bonds9

About 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene

2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene (PubChem CID 90962713) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene.

Molecular Properties

Compound Name2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene
PubChem CID90962713
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene
SMILESC=C(C)CCCC=C(C)COCCC(C)C
InChIInChI=1S/C15H28O/c1-13(2)8-6-7-9-15(5)12-16-11-10-14(3)4/h9,14H,1,6-8,10-12H2,2-5H3
InChIKeyPTWDSWHCWQSXHI-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.74
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 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene?
The IUPAC name of 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene (CID 90962713) is 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene.
What is the SMILES notation for 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene?
The canonical SMILES for 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene is C=C(C)CCCC=C(C)COCCC(C)C.
What is the InChIKey of 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene?
The InChIKey is PTWDSWHCWQSXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-13(2)8-6-7-9-15(5)12-16-11-10-14(3)4/h9,14H,1,6-8,10-12H2,2-5H3.
What are the key properties of 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene?
2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene has a molecular weight of 224.39 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-8-(3-methylbutoxy)octa-1,6-diene is sourced from PubChem (CID 90962713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).