1-methyl-4-pentan-2-ylcyclohexa-1,3-diene

C12H20 — CID 144780795

IUPAC1-methyl-4-pentan-2-ylcyclohexa-1,3-diene
SMILESCCCC(C)C1=CC=C(C)CC1
InChIInChI=1S/C12H20/c1-4-5-11(3)12-8-6-10(2)7-9-12/h6,8,11H,4-5,7,9H2,1-3H3
InChIKeyAMAZICNHWHFSCQ-UHFFFAOYSA-N
MW164.29 g/mol
LogP4.09
Rot. Bonds3

About 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene

1-methyl-4-pentan-2-ylcyclohexa-1,3-diene (PubChem CID 144780795) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-pentan-2-ylcyclohexa-1,3-diene
PubChem CID144780795
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name1-methyl-4-pentan-2-ylcyclohexa-1,3-diene
SMILESCCCC(C)C1=CC=C(C)CC1
InChIInChI=1S/C12H20/c1-4-5-11(3)12-8-6-10(2)7-9-12/h6,8,11H,4-5,7,9H2,1-3H3
InChIKeyAMAZICNHWHFSCQ-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene (CID 144780795) is 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene is CCCC(C)C1=CC=C(C)CC1.
What is the InChIKey of 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene?
The InChIKey is AMAZICNHWHFSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-4-5-11(3)12-8-6-10(2)7-9-12/h6,8,11H,4-5,7,9H2,1-3H3.
What are the key properties of 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene?
1-methyl-4-pentan-2-ylcyclohexa-1,3-diene has a molecular weight of 164.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pentan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 144780795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).