[(3R,4R)-3-pentyloxan-4-yl] acetate

C12H22O3 — CID 86308817

IUPAC[(3R,4R)-3-pentyloxan-4-yl] acetate
SMILESCCCCC[C@@H]1COCC[C@H]1OC(C)=O
InChIInChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyVSRVCSJJKWDZSH-VXGBXAGGSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds5

About [(3R,4R)-3-pentyloxan-4-yl] acetate

[(3R,4R)-3-pentyloxan-4-yl] acetate (PubChem CID 86308817) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(3R,4R)-3-pentyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-3-pentyloxan-4-yl] acetate
PubChem CID86308817
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(3R,4R)-3-pentyloxan-4-yl] acetate
SMILESCCCCC[C@@H]1COCC[C@H]1OC(C)=O
InChIInChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyVSRVCSJJKWDZSH-VXGBXAGGSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-pentyloxan-4-yl] acetate?
The IUPAC name of [(3R,4R)-3-pentyloxan-4-yl] acetate (CID 86308817) is [(3R,4R)-3-pentyloxan-4-yl] acetate.
What is the SMILES notation for [(3R,4R)-3-pentyloxan-4-yl] acetate?
The canonical SMILES for [(3R,4R)-3-pentyloxan-4-yl] acetate is CCCCC[C@@H]1COCC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-3-pentyloxan-4-yl] acetate?
The InChIKey is VSRVCSJJKWDZSH-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-3-pentyloxan-4-yl] acetate?
[(3R,4R)-3-pentyloxan-4-yl] acetate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-pentyloxan-4-yl] acetate is sourced from PubChem (CID 86308817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).