2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane

C22H44O4 — CID 151434904

IUPAC2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane
SMILESCCCCCCCC(CC1CO1)C(CCC)(CCC)C(OC)(OC)OC
InChIInChI=1S/C22H44O4/c1-7-10-11-12-13-14-19(17-20-18-26-20)21(15-8-2,16-9-3)22(23-4,24-5)25-6/h19-20H,7-18H2,1-6H3
InChIKeyPDHFDLFATNGVIY-UHFFFAOYSA-N
MW372.59 g/mol
LogP5.93
Rot. Bonds17

About 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane

2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane (PubChem CID 151434904) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane.

Molecular Properties

Compound Name2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane
PubChem CID151434904
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane
SMILESCCCCCCCC(CC1CO1)C(CCC)(CCC)C(OC)(OC)OC
InChIInChI=1S/C22H44O4/c1-7-10-11-12-13-14-19(17-20-18-26-20)21(15-8-2,16-9-3)22(23-4,24-5)25-6/h19-20H,7-18H2,1-6H3
InChIKeyPDHFDLFATNGVIY-UHFFFAOYSA-N
XLogP5.93
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trimethoxymethyl)dodecoxymethyl]oxirane
CID 151055599
2-(2-ethylhexadecyl)oxirane
CID 174869726
2-(2,3-dimethyltridecyl)oxirane
CID 56626269
2-[5-(trimethoxymethyl)tridecan-2-yloxymethyl]oxirane
CID 151032004
6-(oxiran-2-ylmethyl)dodecyl-undecylphosphane
CID 20723721
2-[5-(triethoxymethyl)tridecyl]oxirane
CID 152723885
2-[(5R)-5-(triethoxymethyl)tridecyl]oxirane
CID 152723886
3-[2-(1,1-dimethoxyethyl)decyl]oxetane
CID 152701590
(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine
CID 19003491
2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
CID 151153134
6-(oxiran-2-ylmethyl)dodecyl-undecylphosphane;vanadium
CID 20723720

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane?
The IUPAC name of 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane (CID 151434904) is 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane.
What is the SMILES notation for 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane?
The canonical SMILES for 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane is CCCCCCCC(CC1CO1)C(CCC)(CCC)C(OC)(OC)OC.
What is the InChIKey of 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane?
The InChIKey is PDHFDLFATNGVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-7-10-11-12-13-14-19(17-20-18-26-20)21(15-8-2,16-9-3)22(23-4,24-5)25-6/h19-20H,7-18H2,1-6H3.
What are the key properties of 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane?
2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane has a molecular weight of 372.59 g/mol, XLogP of 5.93, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trimethoxymethyl)heptan-4-yl]nonyl]oxirane is sourced from PubChem (CID 151434904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).