[(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate

C13H22O3 — CID 14891636

IUPAC[(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate
SMILESCCCCC[C@@H]1C=C(OC(C)=O)C(C)(C)O1
InChIInChI=1S/C13H22O3/c1-5-6-7-8-11-9-12(15-10(2)14)13(3,4)16-11/h9,11H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyNUFVCNLWNGASLX-LLVKDONJSA-N
MW226.32 g/mol
LogP3.19
Rot. Bonds5

About [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate

[(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate (PubChem CID 14891636) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate.

Molecular Properties

Compound Name[(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate
PubChem CID14891636
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate
SMILESCCCCC[C@@H]1C=C(OC(C)=O)C(C)(C)O1
InChIInChI=1S/C13H22O3/c1-5-6-7-8-11-9-12(15-10(2)14)13(3,4)16-11/h9,11H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyNUFVCNLWNGASLX-LLVKDONJSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate 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

4-Ethoxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 13209948
1-(Cyclopenten-1-yl)ethyl acetate
CID 12815447
[(2R)-2-methyl-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
CID 13146631
[(2R)-2-pentyl-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
CID 14891633
3-methoxy-2-nonyl-2H-furan-5-one
CID 101474324
(2-cyclohexyl-5,5-dimethyl-2H-furan-3-yl) acetate
CID 102183559
[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate
CID 102186229
[(2R)-2-butyl-5-oxo-2H-furan-3-yl] acetate
CID 102186230
tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate
CID 102266685
2-(2'-Acetoxyprop-1'-enyl) tetrahydro-pyran
CID 129786128
3-methoxy-2-undecyl-2H-furan-5-one
CID 134857980
1-Oxaspiro[4.5]dec-3-en-4-yl butanoate
CID 69729510

Frequently Asked Questions

What is the IUPAC name of [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate?
The IUPAC name of [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate (CID 14891636) is [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate.
What is the SMILES notation for [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate?
The canonical SMILES for [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate is CCCCC[C@@H]1C=C(OC(C)=O)C(C)(C)O1.
What is the InChIKey of [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate?
The InChIKey is NUFVCNLWNGASLX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-7-8-11-9-12(15-10(2)14)13(3,4)16-11/h9,11H,5-8H2,1-4H3/t11-/m1/s1.
What are the key properties of [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate?
[(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate has a molecular weight of 226.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5,5-dimethyl-2-pentyl-2H-furan-4-yl] acetate is sourced from PubChem (CID 14891636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).