1-butylcyclonona-1,2-diene

C13H22 — CID 11378840

IUPAC1-butylcyclonona-1,2-diene
SMILESCCCCC1=C=CCCCCCC1
InChIInChI=1S/C13H22/c1-2-3-10-13-11-8-6-4-5-7-9-12-13/h8H,2-7,9-10,12H2,1H3
InChIKeyIIJUJDLSZXQDTD-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.61
Rot. Bonds3

About 1-butylcyclonona-1,2-diene

1-butylcyclonona-1,2-diene (PubChem CID 11378840) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-butylcyclonona-1,2-diene.

Molecular Properties

Compound Name1-butylcyclonona-1,2-diene
PubChem CID11378840
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-butylcyclonona-1,2-diene
SMILESCCCCC1=C=CCCCCCC1
InChIInChI=1S/C13H22/c1-2-3-10-13-11-8-6-4-5-7-9-12-13/h8H,2-7,9-10,12H2,1H3
InChIKeyIIJUJDLSZXQDTD-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butylcyclonona-1,2-diene?
The IUPAC name of 1-butylcyclonona-1,2-diene (CID 11378840) is 1-butylcyclonona-1,2-diene.
What is the SMILES notation for 1-butylcyclonona-1,2-diene?
The canonical SMILES for 1-butylcyclonona-1,2-diene is CCCCC1=C=CCCCCCC1.
What is the InChIKey of 1-butylcyclonona-1,2-diene?
The InChIKey is IIJUJDLSZXQDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-2-3-10-13-11-8-6-4-5-7-9-12-13/h8H,2-7,9-10,12H2,1H3.
What are the key properties of 1-butylcyclonona-1,2-diene?
1-butylcyclonona-1,2-diene has a molecular weight of 178.32 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylcyclonona-1,2-diene is sourced from PubChem (CID 11378840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).