2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid

C21H36O4 — CID 5472712

IUPAC2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid
SMILESCC/C=C/C(CC)C/C(C)=C\[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,14,17-19H,6-9,12-13,15H2,1-5H3,(H,22,23)/b11-10+,16-14-/t17?,18-,19-,21+/m0/s1
InChIKeyQTIPTWPLMFIHPM-OWJDXIQASA-N
MW352.52 g/mol
LogP5.69
Rot. Bonds10

About 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid

2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid (PubChem CID 5472712) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid
PubChem CID5472712
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid
SMILESCC/C=C/C(CC)C/C(C)=C\[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,14,17-19H,6-9,12-13,15H2,1-5H3,(H,22,23)/b11-10+,16-14-/t17?,18-,19-,21+/m0/s1
InChIKeyQTIPTWPLMFIHPM-OWJDXIQASA-N
XLogP5.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.69
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,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid (CID 5472712) is 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid is CC/C=C/C(CC)C/C(C)=C\[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid?
The InChIKey is QTIPTWPLMFIHPM-OWJDXIQASA-N. The full InChI is InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,14,17-19H,6-9,12-13,15H2,1-5H3,(H,22,23)/b11-10+,16-14-/t17?,18-,19-,21+/m0/s1.
What are the key properties of 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid?
2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid has a molecular weight of 352.52 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6S)-4,6-diethyl-6-[(1Z,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid is sourced from PubChem (CID 5472712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).