7-butoxy-2,6-dimethylhept-3-ene

C13H26O — CID 57231768

IUPAC7-butoxy-2,6-dimethylhept-3-ene
SMILESCCCCOCC(C)CC=CC(C)C
InChIInChI=1S/C13H26O/c1-5-6-10-14-11-13(4)9-7-8-12(2)3/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyQLHWXIIXJIGDNJ-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.04
Rot. Bonds8

About 7-butoxy-2,6-dimethylhept-3-ene

7-butoxy-2,6-dimethylhept-3-ene (PubChem CID 57231768) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 7-butoxy-2,6-dimethylhept-3-ene.

Molecular Properties

Compound Name7-butoxy-2,6-dimethylhept-3-ene
PubChem CID57231768
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name7-butoxy-2,6-dimethylhept-3-ene
SMILESCCCCOCC(C)CC=CC(C)C
InChIInChI=1S/C13H26O/c1-5-6-10-14-11-13(4)9-7-8-12(2)3/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyQLHWXIIXJIGDNJ-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.04
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 7-butoxy-2,6-dimethylhept-3-ene?
The IUPAC name of 7-butoxy-2,6-dimethylhept-3-ene (CID 57231768) is 7-butoxy-2,6-dimethylhept-3-ene.
What is the SMILES notation for 7-butoxy-2,6-dimethylhept-3-ene?
The canonical SMILES for 7-butoxy-2,6-dimethylhept-3-ene is CCCCOCC(C)CC=CC(C)C.
What is the InChIKey of 7-butoxy-2,6-dimethylhept-3-ene?
The InChIKey is QLHWXIIXJIGDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-5-6-10-14-11-13(4)9-7-8-12(2)3/h7-8,12-13H,5-6,9-11H2,1-4H3.
What are the key properties of 7-butoxy-2,6-dimethylhept-3-ene?
7-butoxy-2,6-dimethylhept-3-ene has a molecular weight of 198.35 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-2,6-dimethylhept-3-ene is sourced from PubChem (CID 57231768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).