[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate

C26H42O8 — CID 155203565

IUPAC[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate
SMILESC=C(C)C(=O)O/C=C/CC(CC)(CC)C(=O)OCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C26H42O8/c1-10-26(11-2,13-12-14-30-22(28)18(3)4)23(29)31-17-20-15-19(32-25(8,9)33-20)16-21(27)34-24(5,6)7/h12,14,19-20H,3,10-11,13,15-17H2,1-2,4-9H3/b14-12+
InChIKeyNFQBTWGOJNZTQK-WYMLVPIESA-N
MW482.61 g/mol
LogP5.00
Rot. Bonds11

About [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate

[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate (PubChem CID 155203565) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate
PubChem CID155203565
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Name[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate
SMILESC=C(C)C(=O)O/C=C/CC(CC)(CC)C(=O)OCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C26H42O8/c1-10-26(11-2,13-12-14-30-22(28)18(3)4)23(29)31-17-20-15-19(32-25(8,9)33-20)16-21(27)34-24(5,6)7/h12,14,19-20H,3,10-11,13,15-17H2,1-2,4-9H3/b14-12+
InChIKeyNFQBTWGOJNZTQK-WYMLVPIESA-N
XLogP5.00
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate 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 [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate?
The IUPAC name of [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate (CID 155203565) is [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate.
What is the SMILES notation for [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate?
The canonical SMILES for [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate is C=C(C)C(=O)O/C=C/CC(CC)(CC)C(=O)OCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate?
The InChIKey is NFQBTWGOJNZTQK-WYMLVPIESA-N. The full InChI is InChI=1S/C26H42O8/c1-10-26(11-2,13-12-14-30-22(28)18(3)4)23(29)31-17-20-15-19(32-25(8,9)33-20)16-21(27)34-24(5,6)7/h12,14,19-20H,3,10-11,13,15-17H2,1-2,4-9H3/b14-12+.
What are the key properties of [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate?
[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate has a molecular weight of 482.61 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate is sourced from PubChem (CID 155203565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).