4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate

C17H28O3 — CID 14682851

IUPAC4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
SMILESC=C(CCCOC(C)=O)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C17H28O3/c1-12(7-6-10-20-14(3)19)15-11-17(4,5)16(15)9-8-13(2)18/h15-16H,1,6-11H2,2-5H3/t15-,16+/m0/s1
InChIKeySEVDEWFDYJQPGB-JKSUJKDBSA-N
MW280.41 g/mol
LogP3.92
Rot. Bonds8

About 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate

4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate (PubChem CID 14682851) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate.

Molecular Properties

Compound Name4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
PubChem CID14682851
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
SMILESC=C(CCCOC(C)=O)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C17H28O3/c1-12(7-6-10-20-14(3)19)15-11-17(4,5)16(15)9-8-13(2)18/h15-16H,1,6-11H2,2-5H3/t15-,16+/m0/s1
InChIKeySEVDEWFDYJQPGB-JKSUJKDBSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate?
The IUPAC name of 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate (CID 14682851) is 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate.
What is the SMILES notation for 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate?
The canonical SMILES for 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate is C=C(CCCOC(C)=O)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=O.
What is the InChIKey of 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate?
The InChIKey is SEVDEWFDYJQPGB-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(7-6-10-20-14(3)19)15-11-17(4,5)16(15)9-8-13(2)18/h15-16H,1,6-11H2,2-5H3/t15-,16+/m0/s1.
What are the key properties of 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate?
4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate is sourced from PubChem (CID 14682851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).