3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate

C17H26O3 — CID 118070321

IUPAC3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate
SMILESCCCCCC1C(=O)CC=C1CC(=O)OCC=C(C)C
InChIInChI=1S/C17H26O3/c1-4-5-6-7-15-14(8-9-16(15)18)12-17(19)20-11-10-13(2)3/h8,10,15H,4-7,9,11-12H2,1-3H3
InChIKeyOCMGTDSGYWLAPC-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.98
Rot. Bonds8

About 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate

3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate (PubChem CID 118070321) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate
PubChem CID118070321
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate
SMILESCCCCCC1C(=O)CC=C1CC(=O)OCC=C(C)C
InChIInChI=1S/C17H26O3/c1-4-5-6-7-15-14(8-9-16(15)18)12-17(19)20-11-10-13(2)3/h8,10,15H,4-7,9,11-12H2,1-3H3
InChIKeyOCMGTDSGYWLAPC-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.98
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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Related Compounds

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
CID 87130548
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate
CID 91701301
3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
3-methylbut-2-enyl acetate
CID 87304509
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate?
The IUPAC name of 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate (CID 118070321) is 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate.
What is the SMILES notation for 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate?
The canonical SMILES for 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate is CCCCCC1C(=O)CC=C1CC(=O)OCC=C(C)C.
What is the InChIKey of 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate?
The InChIKey is OCMGTDSGYWLAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-6-7-15-14(8-9-16(15)18)12-17(19)20-11-10-13(2)3/h8,10,15H,4-7,9,11-12H2,1-3H3.
What are the key properties of 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate?
3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate has a molecular weight of 278.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate is sourced from PubChem (CID 118070321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).