2,6,6-tributylcyclohexa-1,3-diene

C18H32 — CID 152708300

IUPAC2,6,6-tributylcyclohexa-1,3-diene
SMILESCCCCC1=CC(CCCC)(CCCC)CC=C1
InChIInChI=1S/C18H32/c1-4-7-11-17-12-10-15-18(16-17,13-8-5-2)14-9-6-3/h10,12,16H,4-9,11,13-15H2,1-3H3
InChIKeyZTBDPAUNQQJXQT-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.43
Rot. Bonds9

About 2,6,6-tributylcyclohexa-1,3-diene

2,6,6-tributylcyclohexa-1,3-diene (PubChem CID 152708300) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 2,6,6-tributylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,6,6-tributylcyclohexa-1,3-diene
PubChem CID152708300
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name2,6,6-tributylcyclohexa-1,3-diene
SMILESCCCCC1=CC(CCCC)(CCCC)CC=C1
InChIInChI=1S/C18H32/c1-4-7-11-17-12-10-15-18(16-17,13-8-5-2)14-9-6-3/h10,12,16H,4-9,11,13-15H2,1-3H3
InChIKeyZTBDPAUNQQJXQT-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-tributylcyclohexa-1,3-diene?
The IUPAC name of 2,6,6-tributylcyclohexa-1,3-diene (CID 152708300) is 2,6,6-tributylcyclohexa-1,3-diene.
What is the SMILES notation for 2,6,6-tributylcyclohexa-1,3-diene?
The canonical SMILES for 2,6,6-tributylcyclohexa-1,3-diene is CCCCC1=CC(CCCC)(CCCC)CC=C1.
What is the InChIKey of 2,6,6-tributylcyclohexa-1,3-diene?
The InChIKey is ZTBDPAUNQQJXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-4-7-11-17-12-10-15-18(16-17,13-8-5-2)14-9-6-3/h10,12,16H,4-9,11,13-15H2,1-3H3.
What are the key properties of 2,6,6-tributylcyclohexa-1,3-diene?
2,6,6-tributylcyclohexa-1,3-diene has a molecular weight of 248.45 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-tributylcyclohexa-1,3-diene is sourced from PubChem (CID 152708300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).