4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal

C15H24O2 — CID 89488063

IUPAC4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
SMILESC=C(CCC=O)C1CC(C)(C)C1CCC(C)=O
InChIInChI=1S/C15H24O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h9,13-14H,1,5-8,10H2,2-4H3
InChIKeyPJJCDGMFEIUQRZ-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.55
Rot. Bonds7

About 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal

4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal (PubChem CID 89488063) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal.

Molecular Properties

Compound Name4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
PubChem CID89488063
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
SMILESC=C(CCC=O)C1CC(C)(C)C1CCC(C)=O
InChIInChI=1S/C15H24O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h9,13-14H,1,5-8,10H2,2-4H3
InChIKeyPJJCDGMFEIUQRZ-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal?
The IUPAC name of 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal (CID 89488063) is 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal.
What is the SMILES notation for 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal?
The canonical SMILES for 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal is C=C(CCC=O)C1CC(C)(C)C1CCC(C)=O.
What is the InChIKey of 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal?
The InChIKey is PJJCDGMFEIUQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h9,13-14H,1,5-8,10H2,2-4H3.
What are the key properties of 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal?
4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal has a molecular weight of 236.35 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal is sourced from PubChem (CID 89488063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).