1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate

C25H48O5 — CID 91729098

IUPAC1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
SMILESCCCCCCOC(=O)CCCCCC(=O)OCCC(CCCCCC)CCOC
InChIInChI=1S/C25H48O5/c1-4-6-8-11-15-23(18-21-28-3)19-22-30-25(27)17-13-10-12-16-24(26)29-20-14-9-7-5-2/h23H,4-22H2,1-3H3
InChIKeyCPFCIGGNUMNCCR-UHFFFAOYSA-N
MW428.65 g/mol
LogP6.62
Rot. Bonds22

About 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate

1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate (PubChem CID 91729098) has the molecular formula C25H48O5 and a molecular weight of 428.65 g/mol. Its IUPAC name is 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate.

Molecular Properties

Compound Name1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
PubChem CID91729098
Molecular FormulaC25H48O5
Molecular Weight428.65 g/mol
Exact Mass428.35
IUPAC Name1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
SMILESCCCCCCOC(=O)CCCCCC(=O)OCCC(CCCCCC)CCOC
InChIInChI=1S/C25H48O5/c1-4-6-8-11-15-23(18-21-28-3)19-22-30-25(27)17-13-10-12-16-24(26)29-20-14-9-7-5-2/h23H,4-22H2,1-3H3
InChIKeyCPFCIGGNUMNCCR-UHFFFAOYSA-N
XLogP6.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.62
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 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
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
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-heptyldecyl 8-aminooctanoate
CID 169107618
7-ethylhexadecyl hexanoate
CID 141147025
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
bis(3-butylheptyl) hexanedioate
CID 170341681

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate?
The IUPAC name of 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate (CID 91729098) is 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate.
What is the SMILES notation for 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate?
The canonical SMILES for 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate is CCCCCCOC(=O)CCCCCC(=O)OCCC(CCCCCC)CCOC.
What is the InChIKey of 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate?
The InChIKey is CPFCIGGNUMNCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O5/c1-4-6-8-11-15-23(18-21-28-3)19-22-30-25(27)17-13-10-12-16-24(26)29-20-14-9-7-5-2/h23H,4-22H2,1-3H3.
What are the key properties of 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate?
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate has a molecular weight of 428.65 g/mol, XLogP of 6.62, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate is sourced from PubChem (CID 91729098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).