1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate

C21H40O5 — CID 91708796

IUPAC1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
SMILESCCCCCCC(CCOC)CCOC(=O)CCCC(=O)OCCCC
InChIInChI=1S/C21H40O5/c1-4-6-8-9-11-19(14-17-24-3)15-18-26-21(23)13-10-12-20(22)25-16-7-5-2/h19H,4-18H2,1-3H3
InChIKeyGICOISREFMAJCO-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.06
Rot. Bonds18

About 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate

1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate (PubChem CID 91708796) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
PubChem CID91708796
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
SMILESCCCCCCC(CCOC)CCOC(=O)CCCC(=O)OCCCC
InChIInChI=1S/C21H40O5/c1-4-6-8-9-11-19(14-17-24-3)15-18-26-21(23)13-10-12-20(22)25-16-7-5-2/h19H,4-18H2,1-3H3
InChIKeyGICOISREFMAJCO-UHFFFAOYSA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.06
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

1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
CID 91702800
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate
CID 91708266
3-heptyldecyl 8-aminooctanoate
CID 169107618
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
bis(3-butylheptyl) hexanedioate
CID 170341681

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate?
The IUPAC name of 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate (CID 91708796) is 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate is CCCCCCC(CCOC)CCOC(=O)CCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate?
The InChIKey is GICOISREFMAJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-4-6-8-9-11-19(14-17-24-3)15-18-26-21(23)13-10-12-20(22)25-16-7-5-2/h19H,4-18H2,1-3H3.
What are the key properties of 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate?
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate has a molecular weight of 372.55 g/mol, XLogP of 5.06, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate is sourced from PubChem (CID 91708796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).