1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate

C12H20O5 — CID 25172326

IUPAC1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate
SMILESCCOC(=O)C(CCC(=O)OC)C1CCOC1
InChIInChI=1S/C12H20O5/c1-3-17-12(14)10(4-5-11(13)15-2)9-6-7-16-8-9/h9-10H,3-8H2,1-2H3
InChIKeyNTLQDGXIUSZUHI-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.16
Rot. Bonds6

About 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate

1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate (PubChem CID 25172326) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate
PubChem CID25172326
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate
SMILESCCOC(=O)C(CCC(=O)OC)C1CCOC1
InChIInChI=1S/C12H20O5/c1-3-17-12(14)10(4-5-11(13)15-2)9-6-7-16-8-9/h9-10H,3-8H2,1-2H3
InChIKeyNTLQDGXIUSZUHI-UHFFFAOYSA-N
XLogP1.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Triethyl pentane-1,3,5-tricarboxylate
CID 96488
4-Ethyltetrahydro-5-oxo-3-furanacetic acid
CID 110897
methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
CID 15445979
(3R,4S)-4-Ethyltetrahydro-5-oxo-3-furanacetic acid
CID 11019323
Diethyl 2-ethyl-2-methyl glutarate
CID 20066271
Triethyl pentane-1,3,4-tricarboxylate
CID 252153
Diethyl 2-pentylpentanedioate
CID 12606769
Triethyl cyclopentane-1,2,4-tricarboxylate
CID 145511988
4-Oxadodecylsuccinic anhydride
CID 23267318
Diethyl 2-hexylpentanedioate
CID 102045137
ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate
CID 102288108
Diethyl 2-acetyl-2-methyl glutarate
CID 129730750

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate (CID 25172326) is 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate is CCOC(=O)C(CCC(=O)OC)C1CCOC1.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate?
The InChIKey is NTLQDGXIUSZUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-17-12(14)10(4-5-11(13)15-2)9-6-7-16-8-9/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate?
1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate is sourced from PubChem (CID 25172326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).