1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate

C18H32O6 — CID 91701197

IUPAC1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCC1(CC)COCOC1)C(C)C
InChIInChI=1S/C18H32O6/c1-5-7-15(14(3)4)24-17(20)9-8-16(19)23-12-18(6-2)10-21-13-22-11-18/h14-15H,5-13H2,1-4H3
InChIKeyJEUATORRIVATDY-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.08
Rot. Bonds10

About 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate

1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate (PubChem CID 91701197) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
PubChem CID91701197
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCC1(CC)COCOC1)C(C)C
InChIInChI=1S/C18H32O6/c1-5-7-15(14(3)4)24-17(20)9-8-16(19)23-12-18(6-2)10-21-13-22-11-18/h14-15H,5-13H2,1-4H3
InChIKeyJEUATORRIVATDY-UHFFFAOYSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-propyl pentanedioate
CID 91708313
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061660
1-O-(cyclohexylmethyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91707057
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91741460
(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate
CID 155170717
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91715983
1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91730110
1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91733710

Frequently Asked Questions

What is the IUPAC name of 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The IUPAC name of 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate (CID 91701197) is 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The canonical SMILES for 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate is CCCC(OC(=O)CCC(=O)OCC1(CC)COCOC1)C(C)C.
What is the InChIKey of 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The InChIKey is JEUATORRIVATDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-5-7-15(14(3)4)24-17(20)9-8-16(19)23-12-18(6-2)10-21-13-22-11-18/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate has a molecular weight of 344.45 g/mol, XLogP of 3.08, 10 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] 4-O-(2-methylhexan-3-yl) butanedioate is sourced from PubChem (CID 91701197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).