2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid

C22H38O4 — CID 10090339

IUPAC2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid
SMILESCC/C=C/[C@H](CC)C/C(=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1)CC
InChIInChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24)/b12-11+,18-15+/t17-,19-,20-,22-/m0/s1
InChIKeyHGRUNRAUYWALHI-XICUHNIJSA-N
MW366.54 g/mol
LogP6.08
Rot. Bonds11

About 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid

2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid (PubChem CID 10090339) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid
PubChem CID10090339
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid
SMILESCC/C=C/[C@H](CC)C/C(=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1)CC
InChIInChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24)/b12-11+,18-15+/t17-,19-,20-,22-/m0/s1
InChIKeyHGRUNRAUYWALHI-XICUHNIJSA-N
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid (CID 10090339) is 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid is CC/C=C/[C@H](CC)C/C(=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1)CC.
What is the InChIKey of 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid?
The InChIKey is HGRUNRAUYWALHI-XICUHNIJSA-N. The full InChI is InChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24)/b12-11+,18-15+/t17-,19-,20-,22-/m0/s1.
What are the key properties of 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid?
2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid has a molecular weight of 366.54 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetic acid is sourced from PubChem (CID 10090339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).