1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate

C14H26O5 — CID 91692303

IUPAC1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCCC(C)CCOC
InChIInChI=1S/C14H26O5/c1-4-18-13(15)6-5-7-14(16)19-11-9-12(2)8-10-17-3/h12H,4-11H2,1-3H3
InChIKeyPGFKZUCVQWOTPL-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.33
Rot. Bonds11

About 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate

1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate (PubChem CID 91692303) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
PubChem CID91692303
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCCC(C)CCOC
InChIInChI=1S/C14H26O5/c1-4-18-13(15)6-5-7-14(16)19-11-9-12(2)8-10-17-3/h12H,4-11H2,1-3H3
InChIKeyPGFKZUCVQWOTPL-UHFFFAOYSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl glutarate
CID 13163
Ethyl 3-methylpentanoate
CID 560255
Diisobutyl Glutarate
CID 117054
Dibutyl glutarate
CID 81101
3,3-Dimethyl-pentanedioic acid dimethyl ester
CID 140489
Bis(2-ethylhexyl) glutarate
CID 89482
Dimethyl methylglutarate
CID 118086
Trimethyl 1,2,3-propanetricarboxylate
CID 581486
Pentanedioic acid, 3,3-dimethyl-, 1,5-diethyl ester
CID 87314
Ethyl 3-ethylpentanoate
CID 15283522
Dimethyl 2,4-dimethylpentanedioate
CID 137437
Diethyl 2,4-dimethylpentanedioate
CID 261498

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate (CID 91692303) is 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate is CCOC(=O)CCCC(=O)OCCC(C)CCOC.
What is the InChIKey of 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate?
The InChIKey is PGFKZUCVQWOTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-4-18-13(15)6-5-7-14(16)19-11-9-12(2)8-10-17-3/h12H,4-11H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate?
1-O-ethyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate has a molecular weight of 274.36 g/mol, XLogP of 2.33, 11 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-(5-methoxy-3-methylpentyl) pentanedioate is sourced from PubChem (CID 91692303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).