3,3-bis(9-butoxynonyl)cyclobutan-1-one

C30H58O3 — CID 129293635

IUPAC3,3-bis(9-butoxynonyl)cyclobutan-1-one
SMILESCCCCOCCCCCCCCCC1(CCCCCCCCCOCCCC)CC(=O)C1
InChIInChI=1S/C30H58O3/c1-3-5-23-32-25-19-15-11-7-9-13-17-21-30(27-29(31)28-30)22-18-14-10-8-12-16-20-26-33-24-6-4-2/h3-28H2,1-2H3
InChIKeyFEJWUYFQPNDRHB-UHFFFAOYSA-N
MW466.79 g/mol
LogP9.21
Rot. Bonds26

About 3,3-bis(9-butoxynonyl)cyclobutan-1-one

3,3-bis(9-butoxynonyl)cyclobutan-1-one (PubChem CID 129293635) has the molecular formula C30H58O3 and a molecular weight of 466.79 g/mol. Its IUPAC name is 3,3-bis(9-butoxynonyl)cyclobutan-1-one.

Molecular Properties

Compound Name3,3-bis(9-butoxynonyl)cyclobutan-1-one
PubChem CID129293635
Molecular FormulaC30H58O3
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Name3,3-bis(9-butoxynonyl)cyclobutan-1-one
SMILESCCCCOCCCCCCCCCC1(CCCCCCCCCOCCCC)CC(=O)C1
InChIInChI=1S/C30H58O3/c1-3-5-23-32-25-19-15-11-7-9-13-17-21-30(27-29(31)28-30)22-18-14-10-8-12-16-20-26-33-24-6-4-2/h3-28H2,1-2H3
InChIKeyFEJWUYFQPNDRHB-UHFFFAOYSA-N
XLogP9.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-bis(9-butoxynonyl)cyclobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-butoxydotriacontane
CID 91693232
1-(6-butoxyhexyl)piperidin-4-one
CID 70277022
1-(5-butoxypentyl)piperidin-4-one
CID 18001872
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(9-butoxynonyl)cyclobutan-1-one?
The IUPAC name of 3,3-bis(9-butoxynonyl)cyclobutan-1-one (CID 129293635) is 3,3-bis(9-butoxynonyl)cyclobutan-1-one.
What is the SMILES notation for 3,3-bis(9-butoxynonyl)cyclobutan-1-one?
The canonical SMILES for 3,3-bis(9-butoxynonyl)cyclobutan-1-one is CCCCOCCCCCCCCCC1(CCCCCCCCCOCCCC)CC(=O)C1.
What is the InChIKey of 3,3-bis(9-butoxynonyl)cyclobutan-1-one?
The InChIKey is FEJWUYFQPNDRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O3/c1-3-5-23-32-25-19-15-11-7-9-13-17-21-30(27-29(31)28-30)22-18-14-10-8-12-16-20-26-33-24-6-4-2/h3-28H2,1-2H3.
What are the key properties of 3,3-bis(9-butoxynonyl)cyclobutan-1-one?
3,3-bis(9-butoxynonyl)cyclobutan-1-one has a molecular weight of 466.79 g/mol, XLogP of 9.21, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(9-butoxynonyl)cyclobutan-1-one is sourced from PubChem (CID 129293635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).