5-butyl-1,4-ditert-butylcyclohexa-1,3-diene

C18H32 — CID 25208646

IUPAC5-butyl-1,4-ditert-butylcyclohexa-1,3-diene
SMILESCCCCC1CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C18H32/c1-8-9-10-14-13-15(17(2,3)4)11-12-16(14)18(5,6)7/h11-12,14H,8-10,13H2,1-7H3
InChIKeyRHUYEBRKLWHEOJ-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.14
Rot. Bonds3

About 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene

5-butyl-1,4-ditert-butylcyclohexa-1,3-diene (PubChem CID 25208646) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-1,4-ditert-butylcyclohexa-1,3-diene
PubChem CID25208646
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name5-butyl-1,4-ditert-butylcyclohexa-1,3-diene
SMILESCCCCC1CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C18H32/c1-8-9-10-14-13-15(17(2,3)4)11-12-16(14)18(5,6)7/h11-12,14H,8-10,13H2,1-7H3
InChIKeyRHUYEBRKLWHEOJ-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 123771131
1-heptyl-2-methylidenecyclopropane
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CID 70874004
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene
CID 144924134
1-butyl-4-ethylcyclohexane;methane
CID 145295190
3-butyl-1-hydroxypyrrolidine-2,5-dione
CID 59622423
(4R)-4-hexylcyclopentane-1,3-dione
CID 162980596
methyl 2-(2-butylcyclopropylidene)-2-chloroacetate
CID 71326726
8-butyl-3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-ol
CID 139973394
(3S)-3-butyloxetan-2-one
CID 11491937
3-butylbicyclo[2.1.1]hex-1(5)-ene
CID 163677365

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene?
The IUPAC name of 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene (CID 25208646) is 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene is CCCCC1CC(C(C)(C)C)=CC=C1C(C)(C)C.
What is the InChIKey of 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene?
The InChIKey is RHUYEBRKLWHEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-8-9-10-14-13-15(17(2,3)4)11-12-16(14)18(5,6)7/h11-12,14H,8-10,13H2,1-7H3.
What are the key properties of 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene?
5-butyl-1,4-ditert-butylcyclohexa-1,3-diene has a molecular weight of 248.45 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,4-ditert-butylcyclohexa-1,3-diene is sourced from PubChem (CID 25208646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).