1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate

C35H68O8 — CID 23549566

IUPAC1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate
SMILESCCCCCCCCCCCCCCCCCCOCC(C)OCOC(=O)CCCCCCC(=O)OCOC(C)COC
InChIInChI=1S/C35H68O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-39-29-33(3)41-31-43-35(37)26-23-20-19-22-25-34(36)42-30-40-32(2)28-38-4/h32-33H,5-31H2,1-4H3
InChIKeyIZPHHZKCOZEVPG-UHFFFAOYSA-N
MW616.92 g/mol
LogP9.06
Rot. Bonds34

About 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate

1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate (PubChem CID 23549566) has the molecular formula C35H68O8 and a molecular weight of 616.92 g/mol. Its IUPAC name is 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate.

Molecular Properties

Compound Name1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate
PubChem CID23549566
Molecular FormulaC35H68O8
Molecular Weight616.92 g/mol
Exact Mass616.49
IUPAC Name1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate
SMILESCCCCCCCCCCCCCCCCCCOCC(C)OCOC(=O)CCCCCCC(=O)OCOC(C)COC
InChIInChI=1S/C35H68O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-39-29-33(3)41-31-43-35(37)26-23-20-19-22-25-34(36)42-30-40-32(2)28-38-4/h32-33H,5-31H2,1-4H3
InChIKeyIZPHHZKCOZEVPG-UHFFFAOYSA-N
XLogP9.06
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.92
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-tetradecoxypropyl tetradecanoate
CID 170841381
bis(hexoxymethyl) octanedioate
CID 174461943
2,3-didecoxypropyl decanoate
CID 87344729
1-(1-methoxypropan-2-yloxy)propan-2-yl nonanoate
CID 91732580
1-methoxypropan-2-yl icosanoate
CID 91752077
1-methoxypropan-2-ol;octyl hexadecanoate
CID 88643286
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
2-(2-butoxypropoxy)propyl octadecanoate
CID 87698050
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
1-propoxypropan-2-yl nonanoate
CID 91699050
1-(2-hexoxypropoxy)hexane
CID 71353992
nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
CID 121469477

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate?
The IUPAC name of 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate (CID 23549566) is 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate.
What is the SMILES notation for 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate?
The canonical SMILES for 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate is CCCCCCCCCCCCCCCCCCOCC(C)OCOC(=O)CCCCCCC(=O)OCOC(C)COC.
What is the InChIKey of 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate?
The InChIKey is IZPHHZKCOZEVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-39-29-33(3)41-31-43-35(37)26-23-20-19-22-25-34(36)42-30-40-32(2)28-38-4/h32-33H,5-31H2,1-4H3.
What are the key properties of 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate?
1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate has a molecular weight of 616.92 g/mol, XLogP of 9.06, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate is sourced from PubChem (CID 23549566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).