6-(3-methylbutoxy)octa-1,6-diene

C13H24O — CID 87447746

IUPAC6-(3-methylbutoxy)octa-1,6-diene
SMILESC=CCCCC(=CC)OCCC(C)C
InChIInChI=1S/C13H24O/c1-5-7-8-9-13(6-2)14-11-10-12(3)4/h5-6,12H,1,7-11H2,2-4H3
InChIKeyZWSMPAUHEGTZLO-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.31
Rot. Bonds8

About 6-(3-methylbutoxy)octa-1,6-diene

6-(3-methylbutoxy)octa-1,6-diene (PubChem CID 87447746) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 6-(3-methylbutoxy)octa-1,6-diene.

Molecular Properties

Compound Name6-(3-methylbutoxy)octa-1,6-diene
PubChem CID87447746
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name6-(3-methylbutoxy)octa-1,6-diene
SMILESC=CCCCC(=CC)OCCC(C)C
InChIInChI=1S/C13H24O/c1-5-7-8-9-13(6-2)14-11-10-12(3)4/h5-6,12H,1,7-11H2,2-4H3
InChIKeyZWSMPAUHEGTZLO-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.31
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-but-2-en-2-yloxy-3-methylbutane
CID 123230570
26-methylheptacos-1-ene
CID 154926473
25-methylhexacos-1-ene
CID 141407501
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
3-methylbutyl (Z)-but-2-enoate
CID 93481892
2-methylnon-8-en-4-amine
CID 11829678
10-aminoundec-1-en-6-one
CID 116610182
2-methylpropyl pent-4-enyl carbonate
CID 91694409
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270
(2Z)-octa-2,7-dien-3-ol
CID 11116072
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
7,7,10-trimethylundec-1-ene
CID 173422023

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutoxy)octa-1,6-diene?
The IUPAC name of 6-(3-methylbutoxy)octa-1,6-diene (CID 87447746) is 6-(3-methylbutoxy)octa-1,6-diene.
What is the SMILES notation for 6-(3-methylbutoxy)octa-1,6-diene?
The canonical SMILES for 6-(3-methylbutoxy)octa-1,6-diene is C=CCCCC(=CC)OCCC(C)C.
What is the InChIKey of 6-(3-methylbutoxy)octa-1,6-diene?
The InChIKey is ZWSMPAUHEGTZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-5-7-8-9-13(6-2)14-11-10-12(3)4/h5-6,12H,1,7-11H2,2-4H3.
What are the key properties of 6-(3-methylbutoxy)octa-1,6-diene?
6-(3-methylbutoxy)octa-1,6-diene has a molecular weight of 196.33 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutoxy)octa-1,6-diene is sourced from PubChem (CID 87447746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).