5-butan-2-ylocta-1,6-diene

C12H22 — CID 123143633

IUPAC5-butan-2-ylocta-1,6-diene
SMILESC=CCCC(C=CC)C(C)CC
InChIInChI=1S/C12H22/c1-5-8-10-12(9-6-2)11(4)7-3/h5-6,9,11-12H,1,7-8,10H2,2-4H3
InChIKeyJHPOTJFJTDMLHK-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.19
Rot. Bonds6

About 5-butan-2-ylocta-1,6-diene

5-butan-2-ylocta-1,6-diene (PubChem CID 123143633) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 5-butan-2-ylocta-1,6-diene.

Molecular Properties

Compound Name5-butan-2-ylocta-1,6-diene
PubChem CID123143633
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name5-butan-2-ylocta-1,6-diene
SMILESC=CCCC(C=CC)C(C)CC
InChIInChI=1S/C12H22/c1-5-8-10-12(9-6-2)11(4)7-3/h5-6,9,11-12H,1,7-8,10H2,2-4H3
InChIKeyJHPOTJFJTDMLHK-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-6-methyloct-1-ene
CID 123326070
5,9,10-trimethyldodec-1-ene
CID 123401596
(Z)-3-[(2S)-butan-2-yl]hex-4-en-1-imine
CID 118687334
(5Z)-4-propan-2-ylhepta-1,5-diene
CID 59039580
4-ethyl-5-methyldec-2-ene
CID 91156622
butane;ethane;5-methylhept-1-ene
CID 143370195
2-butan-2-ylhept-6-enoic acid
CID 142563847
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270
4-propan-2-ylhept-2-ene
CID 54114231
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
hex-5-ene-2-thiol
CID 12575095
(3S)-3-methylhepta-1,6-diene
CID 145257056

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylocta-1,6-diene?
The IUPAC name of 5-butan-2-ylocta-1,6-diene (CID 123143633) is 5-butan-2-ylocta-1,6-diene.
What is the SMILES notation for 5-butan-2-ylocta-1,6-diene?
The canonical SMILES for 5-butan-2-ylocta-1,6-diene is C=CCCC(C=CC)C(C)CC.
What is the InChIKey of 5-butan-2-ylocta-1,6-diene?
The InChIKey is JHPOTJFJTDMLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-5-8-10-12(9-6-2)11(4)7-3/h5-6,9,11-12H,1,7-8,10H2,2-4H3.
What are the key properties of 5-butan-2-ylocta-1,6-diene?
5-butan-2-ylocta-1,6-diene has a molecular weight of 166.31 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylocta-1,6-diene is sourced from PubChem (CID 123143633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).