3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane

C22H44O3 — CID 150046806

IUPAC3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane
SMILESCCCCCCCCC(CCCC1(C)COC1)C(C)(OCC)OCC
InChIInChI=1S/C22H44O3/c1-6-9-10-11-12-13-15-20(22(5,24-7-2)25-8-3)16-14-17-21(4)18-23-19-21/h20H,6-19H2,1-5H3
InChIKeyDKLIQAVNBLQBAZ-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.35
Rot. Bonds16

About 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane

3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane (PubChem CID 150046806) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane
PubChem CID150046806
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane
SMILESCCCCCCCCC(CCCC1(C)COC1)C(C)(OCC)OCC
InChIInChI=1S/C22H44O3/c1-6-9-10-11-12-13-15-20(22(5,24-7-2)25-8-3)16-14-17-21(4)18-23-19-21/h20H,6-19H2,1-5H3
InChIKeyDKLIQAVNBLQBAZ-UHFFFAOYSA-N
XLogP6.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane
CID 151843357
3-methyl-3-octyloxetane
CID 162658167
2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
CID 151153134
4-[4-(1,1-diethoxyethyl)dodecyl]morpholine
CID 150051536
2-(1,1-diethoxyethyl)-N,N-diethyldecan-1-amine
CID 150210184
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene
CID 157221541
1-[(3-methyloxetan-3-yl)methoxy]dodecan-1-ol
CID 67973082
1,1-dichloro-2-(2,2-diethoxyundecan-3-yl)cyclopropane
CID 150651579
1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
CID 150416449
N'-[2-(1,1-diethoxyethyl)decyl]hexane-1,6-diamine
CID 150619896
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane?
The IUPAC name of 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane (CID 150046806) is 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane.
What is the SMILES notation for 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane?
The canonical SMILES for 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane is CCCCCCCCC(CCCC1(C)COC1)C(C)(OCC)OCC.
What is the InChIKey of 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane?
The InChIKey is DKLIQAVNBLQBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-6-9-10-11-12-13-15-20(22(5,24-7-2)25-8-3)16-14-17-21(4)18-23-19-21/h20H,6-19H2,1-5H3.
What are the key properties of 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane?
3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane has a molecular weight of 356.59 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane is sourced from PubChem (CID 150046806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).