2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid

C20H36O4 — CID 46879407

IUPAC2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid
SMILESCC/C=C/C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1
InChIKeyKCBAKIPOBYUWOG-QIKPMYDRSA-N
MW340.50 g/mol
LogP5.52
Rot. Bonds11

About 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid

2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid (PubChem CID 46879407) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid
PubChem CID46879407
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid
SMILESCC/C=C/C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1
InChIKeyKCBAKIPOBYUWOG-QIKPMYDRSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.52
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'}

Analyze 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid with MolForge

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Related Compounds

Plakortide N
CID 10090339
Plakortide M
CID 11724719
Plakortin
CID 44417613
Plakortide F
CID 10450815
(-)-Muqubilin A
CID 21600068
Plakortide H
CID 10044448
methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate
CID 44584191
Muqubilin
CID 6436222
Epimuqubilin A
CID 21600069
sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
CID 44315784
2-[(3R,4R,6S)-4,6-diethyl-6-[(E,2S,4R)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid
CID 46886694
methyl (2R)-2-[(3R,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate
CID 73351420

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid (CID 46879407) is 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid is CC/C=C/C(CC)CCC[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-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid?
The InChIKey is KCBAKIPOBYUWOG-QIKPMYDRSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1.
What are the key properties of 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid?
2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid has a molecular weight of 340.50 g/mol, XLogP of 5.52, 11 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-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid is sourced from PubChem (CID 46879407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).