1,1-difluoro-4-(triethoxymethyl)dodecane

C19H38F2O3 — CID 150523131

IUPAC1,1-difluoro-4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC(F)F)C(OCC)(OCC)OCC
InChIInChI=1S/C19H38F2O3/c1-5-9-10-11-12-13-14-17(15-16-18(20)21)19(22-6-2,23-7-3)24-8-4/h17-18H,5-16H2,1-4H3
InChIKeyICGLVSSRCCOSOW-UHFFFAOYSA-N
MW352.51 g/mol
LogP6.16
Rot. Bonds17

About 1,1-difluoro-4-(triethoxymethyl)dodecane

1,1-difluoro-4-(triethoxymethyl)dodecane (PubChem CID 150523131) has the molecular formula C19H38F2O3 and a molecular weight of 352.51 g/mol. Its IUPAC name is 1,1-difluoro-4-(triethoxymethyl)dodecane.

Molecular Properties

Compound Name1,1-difluoro-4-(triethoxymethyl)dodecane
PubChem CID150523131
Molecular FormulaC19H38F2O3
Molecular Weight352.51 g/mol
Exact Mass352.28
IUPAC Name1,1-difluoro-4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC(F)F)C(OCC)(OCC)OCC
InChIInChI=1S/C19H38F2O3/c1-5-9-10-11-12-13-14-17(15-16-18(20)21)19(22-6-2,23-7-3)24-8-4/h17-18H,5-16H2,1-4H3
InChIKeyICGLVSSRCCOSOW-UHFFFAOYSA-N
XLogP6.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.51
LogP ≤ 56.16
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

(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
isocyanic acid;4-(triethoxymethyl)dodecane
CID 172765955
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
CID 150711202
11-(triethoxymethyl)nonadec-1-ene
CID 150184812
2-[5-(triethoxymethyl)tridecyl]oxirane
CID 152723885
2-[(5R)-5-(triethoxymethyl)tridecyl]oxirane
CID 152723886
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-(triethoxymethyl)dodecane?
The IUPAC name of 1,1-difluoro-4-(triethoxymethyl)dodecane (CID 150523131) is 1,1-difluoro-4-(triethoxymethyl)dodecane.
What is the SMILES notation for 1,1-difluoro-4-(triethoxymethyl)dodecane?
The canonical SMILES for 1,1-difluoro-4-(triethoxymethyl)dodecane is CCCCCCCCC(CCC(F)F)C(OCC)(OCC)OCC.
What is the InChIKey of 1,1-difluoro-4-(triethoxymethyl)dodecane?
The InChIKey is ICGLVSSRCCOSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38F2O3/c1-5-9-10-11-12-13-14-17(15-16-18(20)21)19(22-6-2,23-7-3)24-8-4/h17-18H,5-16H2,1-4H3.
What are the key properties of 1,1-difluoro-4-(triethoxymethyl)dodecane?
1,1-difluoro-4-(triethoxymethyl)dodecane has a molecular weight of 352.51 g/mol, XLogP of 6.16, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-(triethoxymethyl)dodecane is sourced from PubChem (CID 150523131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).