[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C12H20O3 — CID 11974281

IUPAC[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCCC[C@@H]1C=C(C)[C@@H](OC(C)=O)CO1
InChIInChI=1S/C12H20O3/c1-4-5-6-11-7-9(2)12(8-14-11)15-10(3)13/h7,11-12H,4-6,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyPPIMOTFEPBXCBC-NEPJUHHUSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds4

About [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 11974281) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID11974281
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCCC[C@@H]1C=C(C)[C@@H](OC(C)=O)CO1
InChIInChI=1S/C12H20O3/c1-4-5-6-11-7-9(2)12(8-14-11)15-10(3)13/h7,11-12H,4-6,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyPPIMOTFEPBXCBC-NEPJUHHUSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carvyl acetate
CID 7335
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
2-Cyclohexen-1-ol, 3-methyl-, acetate
CID 3018590
Pectinolide A
CID 10041041
[(6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate
CID 10730218
2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
4,8-Dimethylnona-3,7-dien-2-yl acetate
CID 549546

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 11974281) is [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CCCC[C@@H]1C=C(C)[C@@H](OC(C)=O)CO1.
What is the InChIKey of [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is PPIMOTFEPBXCBC-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-11-7-9(2)12(8-14-11)15-10(3)13/h7,11-12H,4-6,8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 11974281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).