2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane

C21H42O2 — CID 123908896

IUPAC2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane
SMILESCCC(C)(C)CC(C)(C)CCC(C)(C)CC(C)(C)OCC1CO1
InChIInChI=1S/C21H42O2/c1-10-18(2,3)15-19(4,5)11-12-20(6,7)16-21(8,9)23-14-17-13-22-17/h17H,10-16H2,1-9H3
InChIKeyQCZMTOAVVYRCOZ-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.23
Rot. Bonds11

About 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane

2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane (PubChem CID 123908896) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane.

Molecular Properties

Compound Name2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane
PubChem CID123908896
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane
SMILESCCC(C)(C)CC(C)(C)CCC(C)(C)CC(C)(C)OCC1CO1
InChIInChI=1S/C21H42O2/c1-10-18(2,3)15-19(4,5)11-12-20(6,7)16-21(8,9)23-14-17-13-22-17/h17H,10-16H2,1-9H3
InChIKeyQCZMTOAVVYRCOZ-UHFFFAOYSA-N
XLogP6.23
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4-dimethyl-4-(oxiran-2-ylmethoxy)pentan-2-yl]oxymethyl]oxirane
CID 89152762
2-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]oxirane
CID 123358235
2-(1,1-dimethoxypropoxymethyl)oxirane
CID 174508703
2-(3-methylnonan-3-yloxymethyl)oxirane
CID 154930049
2-(3-methylhex-5-en-3-yloxymethyl)oxirane
CID 21263243
1,1-bis(oxiran-2-ylmethoxy)butane-1,2,2,3,3-pentamine
CID 56622855
2-[(7-ethyl-5,5,7-trimethylnonan-3-yl)oxymethyl]oxirane
CID 89079349
N-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxy-2-(oxiran-2-ylmethoxy)propan-2-amine
CID 134255520
2-(butoxymethyl)oxirane;2-[(2-methylpropan-2-yl)oxymethyl]oxirane
CID 161498038
2-[2-methyl-2-[3-methyl-3-(oxiran-2-ylmethoxy)butan-2-yl]oxypropyl]oxirane
CID 123361559
2-[[2,2-dimethyl-1-(oxiran-2-ylmethoxy)pentoxy]methyl]oxirane
CID 57150264
2-(3,3-dimethylpent-1-en-2-yloxymethyl)oxirane
CID 59422040

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane?
The IUPAC name of 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane (CID 123908896) is 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane.
What is the SMILES notation for 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane?
The canonical SMILES for 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane is CCC(C)(C)CC(C)(C)CCC(C)(C)CC(C)(C)OCC1CO1.
What is the InChIKey of 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane?
The InChIKey is QCZMTOAVVYRCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-10-18(2,3)15-19(4,5)11-12-20(6,7)16-21(8,9)23-14-17-13-22-17/h17H,10-16H2,1-9H3.
What are the key properties of 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane?
2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane has a molecular weight of 326.57 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane is sourced from PubChem (CID 123908896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).