2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate

C30H54O6 — CID 101288777

IUPAC2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
SMILESCCCCCCCCCC1OC1CCC(=O)OCCOC(=O)CCC1OC1CCCCCCCCC
InChIInChI=1S/C30H54O6/c1-3-5-7-9-11-13-15-17-25-27(35-25)19-21-29(31)33-23-24-34-30(32)22-20-28-26(36-28)18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyPGSZZGZAAOAWRO-UHFFFAOYSA-N
MW510.76 g/mol
LogP7.45
Rot. Bonds25

About 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate

2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate (PubChem CID 101288777) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate.

Molecular Properties

Compound Name2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
PubChem CID101288777
Molecular FormulaC30H54O6
Molecular Weight510.76 g/mol
Exact Mass510.39
IUPAC Name2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
SMILESCCCCCCCCCC1OC1CCC(=O)OCCOC(=O)CCC1OC1CCCCCCCCC
InChIInChI=1S/C30H54O6/c1-3-5-7-9-11-13-15-17-25-27(35-25)19-21-29(31)33-23-24-34-30(32)22-20-28-26(36-28)18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyPGSZZGZAAOAWRO-UHFFFAOYSA-N
XLogP7.45
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288783
2-[2-(3-decyloxiran-2-yl)acetyl]oxyethyl 2-(3-decyloxiran-2-yl)acetate
CID 101288776
2-[2-(3-undecyloxiran-2-yl)acetyl]oxyethyl 2-(3-undecyloxiran-2-yl)acetate
CID 101288837
2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate
CID 101288877
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789
1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288801
bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate
CID 54261110
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate?
The IUPAC name of 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate (CID 101288777) is 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate.
What is the SMILES notation for 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate?
The canonical SMILES for 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate is CCCCCCCCCC1OC1CCC(=O)OCCOC(=O)CCC1OC1CCCCCCCCC.
What is the InChIKey of 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate?
The InChIKey is PGSZZGZAAOAWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O6/c1-3-5-7-9-11-13-15-17-25-27(35-25)19-21-29(31)33-23-24-34-30(32)22-20-28-26(36-28)18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate?
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate has a molecular weight of 510.76 g/mol, XLogP of 7.45, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate is sourced from PubChem (CID 101288777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).