methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate

C18H32O4 — CID 44575469

IUPACmethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
SMILESCCCC[C@H](C)CC1(CC)C=C(CC)C(CC(=O)OC)OO1
InChIInChI=1S/C18H32O4/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-22-18)11-17(19)20-5/h13-14,16H,6-12H2,1-5H3/t14-,16?,18?/m0/s1
InChIKeyNADAFJAMWAJIRR-NXVRBGIVSA-N
MW312.45 g/mol
LogP4.58
Rot. Bonds9

About methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate

methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate (PubChem CID 44575469) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
PubChem CID44575469
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
SMILESCCCC[C@H](C)CC1(CC)C=C(CC)C(CC(=O)OC)OO1
InChIInChI=1S/C18H32O4/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-22-18)11-17(19)20-5/h13-14,16H,6-12H2,1-5H3/t14-,16?,18?/m0/s1
InChIKeyNADAFJAMWAJIRR-NXVRBGIVSA-N
XLogP4.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate (CID 44575469) is methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate is CCCC[C@H](C)CC1(CC)C=C(CC)C(CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is NADAFJAMWAJIRR-NXVRBGIVSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-22-18)11-17(19)20-5/h13-14,16H,6-12H2,1-5H3/t14-,16?,18?/m0/s1.
What are the key properties of methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 312.45 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 44575469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).