1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate

C19H34O6 — CID 91707145

IUPAC1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCC1(CC)COCOC1)C(C)C
InChIInChI=1S/C19H34O6/c1-5-8-16(15(3)4)25-18(21)10-7-9-17(20)24-13-19(6-2)11-22-14-23-12-19/h15-16H,5-14H2,1-4H3
InChIKeyFBTPTZPKKGEDNM-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.47
Rot. Bonds11

About 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91707145) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91707145
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCC1(CC)COCOC1)C(C)C
InChIInChI=1S/C19H34O6/c1-5-8-16(15(3)4)25-18(21)10-7-9-17(20)24-13-19(6-2)11-22-14-23-12-19/h15-16H,5-14H2,1-4H3
InChIKeyFBTPTZPKKGEDNM-UHFFFAOYSA-N
XLogP3.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5,5-Dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)-2-methylpropyl] 2-methylpropanoate
CID 349099
Glutaric acid, (5-ethyl-1,3-dioxan-5-yl)methyl isobutyl ester
CID 91705313
Glutaric acid, (5-ethyl-1,3-dioxan-5-yl)methyl hexyl ester
CID 91705315
Glutaric acid, 4,4-dimethylpent-2-yl 2-methylhex-3-yl ester
CID 91707141
Glutaric acid, 2,2-dimethylpent-3-yl 2-methylhex-3-yl ester
CID 91707142
Glutaric acid, 2-methylhex-3-yl 2,4,4-trimethylpentyl ester
CID 91707301
Glutaric acid, (5-ethyl-1,3-dioxan-5-yl)methyl propyl ester
CID 91708313
Glutaric acid, butyl (5-ethyl-1,3-dioxan-5-yl)methyl ester
CID 91708604
Glutaric acid, (5-ethyl-1,3-dioxan-5-yl)methyl pentyl ester
CID 91708804
Glutaric acid, (5-ethyl-1,3-dioxan-5-yl)methyl ethyl ester
CID 91718127
Glutaric acid, di((5-ethyl-1,3-dioxan-5-yl)methyl) ester
CID 91719374
Bis(2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl) glutarate
CID 113436

Frequently Asked Questions

What is the IUPAC name of 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91707145) is 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)OCC1(CC)COCOC1)C(C)C.
What is the InChIKey of 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is FBTPTZPKKGEDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6/c1-5-8-16(15(3)4)25-18(21)10-7-9-17(20)24-13-19(6-2)11-22-14-23-12-19/h15-16H,5-14H2,1-4H3.
What are the key properties of 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 358.48 g/mol, XLogP of 3.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91707145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).