4-propyl-4-(triethoxymethyl)dodecane

C22H46O3 — CID 151365628

IUPAC4-propyl-4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC)(CCC)C(OCC)(OCC)OCC
InChIInChI=1S/C22H46O3/c1-7-13-14-15-16-17-20-21(18-8-2,19-9-3)22(23-10-4,24-11-5)25-12-6/h7-20H2,1-6H3
InChIKeyOPJDRGHMZYVKGO-UHFFFAOYSA-N
MW358.61 g/mol
LogP7.09
Rot. Bonds18

About 4-propyl-4-(triethoxymethyl)dodecane

4-propyl-4-(triethoxymethyl)dodecane (PubChem CID 151365628) has the molecular formula C22H46O3 and a molecular weight of 358.61 g/mol. Its IUPAC name is 4-propyl-4-(triethoxymethyl)dodecane.

Molecular Properties

Compound Name4-propyl-4-(triethoxymethyl)dodecane
PubChem CID151365628
Molecular FormulaC22H46O3
Molecular Weight358.61 g/mol
Exact Mass358.34
IUPAC Name4-propyl-4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC)(CCC)C(OCC)(OCC)OCC
InChIInChI=1S/C22H46O3/c1-7-13-14-15-16-17-20-21(18-8-2,19-9-3)22(23-10-4,24-11-5)25-12-6/h7-20H2,1-6H3
InChIKeyOPJDRGHMZYVKGO-UHFFFAOYSA-N
XLogP7.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 57.09
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

[4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate
CID 151585402
4-(triethoxymethyl)dodecan-4-ol
CID 151198690
but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane
CID 158535756
ruthenium;1,1,1-triethoxydecane
CID 157324278
2,2-diethoxynonane
CID 89439020
2-ethoxy-2-methylundecane
CID 150956805
1-ethoxy-1,1-difluoropentane
CID 21052612
5-ethenyl-5-ethoxytetradecane
CID 172806244
9-(2-methoxyethyl)-9-(trimethoxymethyl)nonadecane
CID 151814653
2-ethoxytetradecan-2-ol
CID 154401470
13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 90777145
3,3-diethoxyoctane
CID 89440562

Frequently Asked Questions

What is the IUPAC name of 4-propyl-4-(triethoxymethyl)dodecane?
The IUPAC name of 4-propyl-4-(triethoxymethyl)dodecane (CID 151365628) is 4-propyl-4-(triethoxymethyl)dodecane.
What is the SMILES notation for 4-propyl-4-(triethoxymethyl)dodecane?
The canonical SMILES for 4-propyl-4-(triethoxymethyl)dodecane is CCCCCCCCC(CCC)(CCC)C(OCC)(OCC)OCC.
What is the InChIKey of 4-propyl-4-(triethoxymethyl)dodecane?
The InChIKey is OPJDRGHMZYVKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O3/c1-7-13-14-15-16-17-20-21(18-8-2,19-9-3)22(23-10-4,24-11-5)25-12-6/h7-20H2,1-6H3.
What are the key properties of 4-propyl-4-(triethoxymethyl)dodecane?
4-propyl-4-(triethoxymethyl)dodecane has a molecular weight of 358.61 g/mol, XLogP of 7.09, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-4-(triethoxymethyl)dodecane is sourced from PubChem (CID 151365628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).