5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate

C21H40O5 — CID 91708266

IUPAC5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate
SMILESCCCCCC(CCOC)COC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C21H40O5/c1-5-6-7-11-19(14-16-24-4)17-26-21(23)13-8-12-20(22)25-15-9-10-18(2)3/h18-19H,5-17H2,1-4H3
InChIKeyBOFSAKKNUFPWPD-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.91
Rot. Bonds17

About 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate

5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate (PubChem CID 91708266) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate
PubChem CID91708266
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate
SMILESCCCCCC(CCOC)COC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C21H40O5/c1-5-6-7-11-19(14-16-24-4)17-26-21(23)13-8-12-20(22)25-15-9-10-18(2)3/h18-19H,5-17H2,1-4H3
InChIKeyBOFSAKKNUFPWPD-UHFFFAOYSA-N
XLogP4.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-[2-(2-methoxyethyl)hexyl] 1-O-propyl pentanedioate
CID 91706348
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
CID 91702800
1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate
CID 91707772
18-methylnonadecyl hexanoate
CID 141224770
14-methylpentadecyl henicosanoate
CID 57208181
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate?
The IUPAC name of 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate (CID 91708266) is 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate is CCCCCC(CCOC)COC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate?
The InChIKey is BOFSAKKNUFPWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-5-6-7-11-19(14-16-24-4)17-26-21(23)13-8-12-20(22)25-15-9-10-18(2)3/h18-19H,5-17H2,1-4H3.
What are the key properties of 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate?
5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate has a molecular weight of 372.55 g/mol, XLogP of 4.91, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate is sourced from PubChem (CID 91708266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).