3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate

C22H32O4 — CID 156581623

IUPAC3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate
SMILESCCCC[C@H]1C[C@H](CC)OC(=O)[C@@H]1CCCOC(=O)c1ccccc1C
InChIInChI=1S/C22H32O4/c1-4-6-11-17-15-18(5-2)26-22(24)20(17)13-9-14-25-21(23)19-12-8-7-10-16(19)3/h7-8,10,12,17-18,20H,4-6,9,11,13-15H2,1-3H3/t17-,18-,20+/m0/s1
InChIKeyQFDPSZWFISIFKH-CMKODMSKSA-N
MW360.49 g/mol
LogP5.08
Rot. Bonds9

About 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate

3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate (PubChem CID 156581623) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate.

Molecular Properties

Compound Name3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate
PubChem CID156581623
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate
SMILESCCCC[C@H]1C[C@H](CC)OC(=O)[C@@H]1CCCOC(=O)c1ccccc1C
InChIInChI=1S/C22H32O4/c1-4-6-11-17-15-18(5-2)26-22(24)20(17)13-9-14-25-21(23)19-12-8-7-10-16(19)3/h7-8,10,12,17-18,20H,4-6,9,11,13-15H2,1-3H3/t17-,18-,20+/m0/s1
InChIKeyQFDPSZWFISIFKH-CMKODMSKSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate?
The IUPAC name of 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate (CID 156581623) is 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate.
What is the SMILES notation for 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate?
The canonical SMILES for 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate is CCCC[C@H]1C[C@H](CC)OC(=O)[C@@H]1CCCOC(=O)c1ccccc1C.
What is the InChIKey of 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate?
The InChIKey is QFDPSZWFISIFKH-CMKODMSKSA-N. The full InChI is InChI=1S/C22H32O4/c1-4-6-11-17-15-18(5-2)26-22(24)20(17)13-9-14-25-21(23)19-12-8-7-10-16(19)3/h7-8,10,12,17-18,20H,4-6,9,11,13-15H2,1-3H3/t17-,18-,20+/m0/s1.
What are the key properties of 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate?
3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate has a molecular weight of 360.49 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S,6S)-4-butyl-6-ethyl-2-oxooxan-3-yl]propyl 2-methylbenzoate is sourced from PubChem (CID 156581623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).