5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene

C16H28 — CID 144924134

IUPAC5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene
SMILESCCCCC1CC(CCC(C)C)=CC=C1C
InChIInChI=1S/C16H28/c1-5-6-7-16-12-15(10-8-13(2)3)11-9-14(16)4/h9,11,13,16H,5-8,10,12H2,1-4H3
InChIKeyIDCKLBKBCWJFMG-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.51
Rot. Bonds6

About 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene

5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene (PubChem CID 144924134) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene
PubChem CID144924134
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene
SMILESCCCCC1CC(CCC(C)C)=CC=C1C
InChIInChI=1S/C16H28/c1-5-6-7-16-12-15(10-8-13(2)3)11-9-14(16)4/h9,11,13,16H,5-8,10,12H2,1-4H3
InChIKeyIDCKLBKBCWJFMG-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene?
The IUPAC name of 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene (CID 144924134) is 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene is CCCCC1CC(CCC(C)C)=CC=C1C.
What is the InChIKey of 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene?
The InChIKey is IDCKLBKBCWJFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-5-6-7-16-12-15(10-8-13(2)3)11-9-14(16)4/h9,11,13,16H,5-8,10,12H2,1-4H3.
What are the key properties of 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene?
5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene has a molecular weight of 220.40 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methyl-1-(3-methylbutyl)cyclohexa-1,3-diene is sourced from PubChem (CID 144924134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).