2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid

C21H36O4 — CID 10383393

IUPAC2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid
SMILESCC/C=C/C(CC)CC(C)CC1(CC)C=C(CC)C(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/h10-11,15-17,19H,6-9,12-14H2,1-5H3,(H,22,23)/b11-10+
InChIKeyLXNOXMXZWPALFI-ZHACJKMWSA-N
MW352.52 g/mol
LogP5.69
Rot. Bonds11

About 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid

2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid (PubChem CID 10383393) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid
PubChem CID10383393
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid
SMILESCC/C=C/C(CC)CC(C)CC1(CC)C=C(CC)C(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/h10-11,15-17,19H,6-9,12-14H2,1-5H3,(H,22,23)/b11-10+
InChIKeyLXNOXMXZWPALFI-ZHACJKMWSA-N
XLogP5.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid?
The IUPAC name of 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid (CID 10383393) is 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid.
What is the SMILES notation for 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid?
The canonical SMILES for 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid is CC/C=C/C(CC)CC(C)CC1(CC)C=C(CC)C(CC(=O)O)OO1.
What is the InChIKey of 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid?
The InChIKey is LXNOXMXZWPALFI-ZHACJKMWSA-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/h10-11,15-17,19H,6-9,12-14H2,1-5H3,(H,22,23)/b11-10+.
What are the key properties of 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid?
2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid has a molecular weight of 352.52 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid is sourced from PubChem (CID 10383393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).