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

C24H46O5 — CID 91708805

IUPAC1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCCC(CCCCCC)CCOC
InChIInChI=1S/C24H46O5/c1-4-6-8-10-12-19-28-23(25)15-13-16-24(26)29-21-18-22(17-20-27-3)14-11-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyMXFCYCOFCMNKQP-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.23
Rot. Bonds21

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

1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate (PubChem CID 91708805) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
PubChem CID91708805
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCCC(CCCCCC)CCOC
InChIInChI=1S/C24H46O5/c1-4-6-8-10-12-19-28-23(25)15-13-16-24(26)29-21-18-22(17-20-27-3)14-11-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyMXFCYCOFCMNKQP-UHFFFAOYSA-N
XLogP6.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.23
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-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
CID 91702800
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
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
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-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate (CID 91708805) is 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCCC(CCCCCC)CCOC.
What is the InChIKey of 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate?
The InChIKey is MXFCYCOFCMNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-4-6-8-10-12-19-28-23(25)15-13-16-24(26)29-21-18-22(17-20-27-3)14-11-9-7-5-2/h22H,4-21H2,1-3H3.
What are the key properties of 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate?
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate has a molecular weight of 414.63 g/mol, XLogP of 6.23, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate is sourced from PubChem (CID 91708805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).