1-O-ethyl 5-O-(2-methylpentyl) pentanedioate

C13H24O4 — CID 91718051

IUPAC1-O-ethyl 5-O-(2-methylpentyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OCC
InChIInChI=1S/C13H24O4/c1-4-7-11(3)10-17-13(15)9-6-8-12(14)16-5-2/h11H,4-10H2,1-3H3
InChIKeyYXAHGGJNBDLYDW-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds9

About 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate

1-O-ethyl 5-O-(2-methylpentyl) pentanedioate (PubChem CID 91718051) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(2-methylpentyl) pentanedioate
PubChem CID91718051
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-O-ethyl 5-O-(2-methylpentyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OCC
InChIInChI=1S/C13H24O4/c1-4-7-11(3)10-17-13(15)9-6-8-12(14)16-5-2/h11H,4-10H2,1-3H3
InChIKeyYXAHGGJNBDLYDW-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-methylpentanoate
CID 62902
Ethyl 4-methylpentanoate
CID 117477
Diethyl glutarate
CID 13163
Diisobutyl Glutarate
CID 117054
Pentanoic acid, 2-methyl-, 2-methylpentyl ester
CID 163588
4-Methylpentyl 4-methylvalerate
CID 88168807
Dibutyl glutarate
CID 81101
Bis(2-ethylhexyl) glutarate
CID 89482
Butyl 2-methylpentanoate
CID 95539
Dimethyl methylglutarate
CID 118086
Valeric acid, 2-methyl-, ethyl ester, (+)-
CID 6997314
Pentyl 2-methylvalerate
CID 95540

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate (CID 91718051) is 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate is CCCC(C)COC(=O)CCCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate?
The InChIKey is YXAHGGJNBDLYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-7-11(3)10-17-13(15)9-6-8-12(14)16-5-2/h11H,4-10H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate?
1-O-ethyl 5-O-(2-methylpentyl) pentanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-(2-methylpentyl) pentanedioate is sourced from PubChem (CID 91718051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).