2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane

C40H78O4 — CID 178065273

IUPAC2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane
SMILESCCCCCCCCCC(CCCCCCCCOC1CO1)C(CCCCCCCC)CCCCCCCCCOC1CO1
InChIInChI=1S/C40H78O4/c1-3-5-7-9-12-18-24-30-38(32-26-20-14-16-22-28-34-42-40-36-44-40)37(29-23-17-10-8-6-4-2)31-25-19-13-11-15-21-27-33-41-39-35-43-39/h37-40H,3-36H2,1-2H3
InChIKeyLRIPOFUODMQTCN-UHFFFAOYSA-N
MW623.06 g/mol
LogP12.71
Rot. Bonds37

About 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane

2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane (PubChem CID 178065273) has the molecular formula C40H78O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane.

Molecular Properties

Compound Name2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane
PubChem CID178065273
Molecular FormulaC40H78O4
Molecular Weight623.06 g/mol
Exact Mass622.59
IUPAC Name2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane
SMILESCCCCCCCCCC(CCCCCCCCOC1CO1)C(CCCCCCCC)CCCCCCCCCOC1CO1
InChIInChI=1S/C40H78O4/c1-3-5-7-9-12-18-24-30-38(32-26-20-14-16-22-28-34-42-40-36-44-40)37(29-23-17-10-8-6-4-2)31-25-19-13-11-15-21-27-33-41-39-35-43-39/h37-40H,3-36H2,1-2H3
InChIKeyLRIPOFUODMQTCN-UHFFFAOYSA-N
XLogP12.71
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S,5R)-2,5-dibutoxyoxane
CID 2311827
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
(3R,4S,6R)-6-butoxyoxane-3,4-diol
CID 101388444
2-(1-tetradecoxyicosyl)oxirane
CID 88767792
2-octacosoxyoxane
CID 11214102
(2R,4S)-2-butoxy-4-ethyloxolane
CID 131848104
8,9-dibutylhexadecane
CID 530025
2-(10-bromotetradecoxy)oxane
CID 23365986
2-methyl-10,11-bis(8-methylnonyl)docosane
CID 173154476
(4R)-4-nonoxyoxetan-2-one
CID 175477617

Frequently Asked Questions

What is the IUPAC name of 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane?
The IUPAC name of 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane (CID 178065273) is 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane.
What is the SMILES notation for 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane?
The canonical SMILES for 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane is CCCCCCCCCC(CCCCCCCCOC1CO1)C(CCCCCCCC)CCCCCCCCCOC1CO1.
What is the InChIKey of 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane?
The InChIKey is LRIPOFUODMQTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O4/c1-3-5-7-9-12-18-24-30-38(32-26-20-14-16-22-28-34-42-40-36-44-40)37(29-23-17-10-8-6-4-2)31-25-19-13-11-15-21-27-33-41-39-35-43-39/h37-40H,3-36H2,1-2H3.
What are the key properties of 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane?
2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane has a molecular weight of 623.06 g/mol, XLogP of 12.71, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane is sourced from PubChem (CID 178065273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).