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

C20H40O3 — CID 151843357

IUPAC3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane
SMILESCCCCCCCCC(CCCC1(C)COC1)C(C)(OC)OC
InChIInChI=1S/C20H40O3/c1-6-7-8-9-10-11-13-18(20(3,21-4)22-5)14-12-15-19(2)16-23-17-19/h18H,6-17H2,1-5H3
InChIKeySHDFXBSMGLDKNA-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.57
Rot. Bonds14

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

3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane (PubChem CID 151843357) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane
PubChem CID151843357
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane
SMILESCCCCCCCCC(CCCC1(C)COC1)C(C)(OC)OC
InChIInChI=1S/C20H40O3/c1-6-7-8-9-10-11-13-18(20(3,21-4)22-5)14-12-15-19(2)16-23-17-19/h18H,6-17H2,1-5H3
InChIKeySHDFXBSMGLDKNA-UHFFFAOYSA-N
XLogP5.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.57
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-diethoxyethyl)dodecyl]-3-methyloxetane
CID 150046806
3-methyl-3-octyloxetane
CID 162658167
5-(1,1-dimethoxyethyl)nonane
CID 139962185
3-[2-(1,1-dimethoxyethyl)decyl]oxetane
CID 152701590
2-(1,1-dimethoxyethyl)decan-1-amine
CID 151429563
3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150483241
4-(1,1-dimethoxyethyl)-1-(3-methoxypropoxy)dodecane
CID 151238395
1-[(3-methyloxetan-3-yl)methoxy]dodecan-1-ol
CID 67973082
N'-[4-(1,1-dimethoxyethyl)dodecyl]ethane-1,2-diamine
CID 150867086
2-[4-(1,1-dimethoxyethyl)dodecyl-(2-hydroxyethyl)amino]ethanol
CID 151926052
4-(1,1-dimethoxyethyl)dodecan-1-amine;1,1,1,2-tetramethoxydecane
CID 159305061
2,2-dimethoxy-3-[2-(2-methylprop-1-enoxy)ethyl]undecane
CID 150210042

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane?
The IUPAC name of 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane (CID 151843357) is 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane.
What is the SMILES notation for 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane?
The canonical SMILES for 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane is CCCCCCCCC(CCCC1(C)COC1)C(C)(OC)OC.
What is the InChIKey of 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane?
The InChIKey is SHDFXBSMGLDKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-6-7-8-9-10-11-13-18(20(3,21-4)22-5)14-12-15-19(2)16-23-17-19/h18H,6-17H2,1-5H3.
What are the key properties of 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane?
3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane has a molecular weight of 328.54 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane is sourced from PubChem (CID 151843357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).