2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid

C18H32O4 — CID 44584773

IUPAC2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid
SMILESCCCC[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20)/t14-,16-,18+/m0/s1
InChIKeyCRQZQZVUKMYCRH-QILLFSRXSA-N
MW312.45 g/mol
LogP4.88
Rot. Bonds10

About 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid

2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid (PubChem CID 44584773) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid
PubChem CID44584773
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid
SMILESCCCC[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20)/t14-,16-,18+/m0/s1
InChIKeyCRQZQZVUKMYCRH-QILLFSRXSA-N
XLogP4.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.88
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,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid (CID 44584773) is 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid is CCCC[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid?
The InChIKey is CRQZQZVUKMYCRH-QILLFSRXSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20)/t14-,16-,18+/m0/s1.
What are the key properties of 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid?
2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid has a molecular weight of 312.45 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid is sourced from PubChem (CID 44584773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).