2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate

C30H54O6 — CID 101288783

IUPAC2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate
SMILESCCCC1OC1CCCCCCCCC(=O)OCCOC(=O)CCCCCCCCC1OC1CCC
InChIInChI=1S/C30H54O6/c1-3-17-25-27(35-25)19-13-9-5-7-11-15-21-29(31)33-23-24-34-30(32)22-16-12-8-6-10-14-20-28-26(36-28)18-4-2/h25-28H,3-24H2,1-2H3
InChIKeyIHHNSUXRSZKRGV-UHFFFAOYSA-N
MW510.76 g/mol
LogP7.45
Rot. Bonds25

About 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate

2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate (PubChem CID 101288783) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate.

Molecular Properties

Compound Name2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate
PubChem CID101288783
Molecular FormulaC30H54O6
Molecular Weight510.76 g/mol
Exact Mass510.39
IUPAC Name2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate
SMILESCCCC1OC1CCCCCCCCC(=O)OCCOC(=O)CCCCCCCCC1OC1CCC
InChIInChI=1S/C30H54O6/c1-3-17-25-27(35-25)19-13-9-5-7-11-15-21-29(31)33-23-24-34-30(32)22-16-12-8-6-10-14-20-28-26(36-28)18-4-2/h25-28H,3-24H2,1-2H3
InChIKeyIHHNSUXRSZKRGV-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

ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288709
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777
2-(3-propyloxiran-2-yl)ethyl butanoate
CID 87085524
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
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
ethyl 11-(3-methyloxiran-2-yl)undecanoate
CID 101288711
2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate
CID 101288859

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate?
The IUPAC name of 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate (CID 101288783) is 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate.
What is the SMILES notation for 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate?
The canonical SMILES for 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate is CCCC1OC1CCCCCCCCC(=O)OCCOC(=O)CCCCCCCCC1OC1CCC.
What is the InChIKey of 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate?
The InChIKey is IHHNSUXRSZKRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O6/c1-3-17-25-27(35-25)19-13-9-5-7-11-15-21-29(31)33-23-24-34-30(32)22-16-12-8-6-10-14-20-28-26(36-28)18-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate?
2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate 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-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate is sourced from PubChem (CID 101288783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).