[6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate

C28H46O9 — CID 155203678

IUPAC[6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate
SMILESC=C(CCCOC(=O)C(=C)C)CC(C)(CC)OC(=O)OCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C28H46O9/c1-11-28(10,17-20(4)13-12-14-32-24(30)19(2)3)37-25(31)33-18-22-15-21(34-27(8,9)35-22)16-23(29)36-26(5,6)7/h21-22H,2,4,11-18H2,1,3,5-10H3
InChIKeyZRPSCCASOUNNHQ-UHFFFAOYSA-N
MW526.67 g/mol
LogP5.80
Rot. Bonds13

About [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate

[6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate (PubChem CID 155203678) has the molecular formula C28H46O9 and a molecular weight of 526.67 g/mol. Its IUPAC name is [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate
PubChem CID155203678
Molecular FormulaC28H46O9
Molecular Weight526.67 g/mol
Exact Mass526.31
IUPAC Name[6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate
SMILESC=C(CCCOC(=O)C(=C)C)CC(C)(CC)OC(=O)OCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C28H46O9/c1-11-28(10,17-20(4)13-12-14-32-24(30)19(2)3)37-25(31)33-18-22-15-21(34-27(8,9)35-22)16-23(29)36-26(5,6)7/h21-22H,2,4,11-18H2,1,3,5-10H3
InChIKeyZRPSCCASOUNNHQ-UHFFFAOYSA-N
XLogP5.80
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate?
The IUPAC name of [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate (CID 155203678) is [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate is C=C(CCCOC(=O)C(=C)C)CC(C)(CC)OC(=O)OCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate?
The InChIKey is ZRPSCCASOUNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O9/c1-11-28(10,17-20(4)13-12-14-32-24(30)19(2)3)37-25(31)33-18-22-15-21(34-27(8,9)35-22)16-23(29)36-26(5,6)7/h21-22H,2,4,11-18H2,1,3,5-10H3.
What are the key properties of [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate?
[6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate has a molecular weight of 526.67 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155203678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).