3,3-diethoxy-1-propoxydodecane

C19H40O3 — CID 172848936

IUPAC3,3-diethoxy-1-propoxydodecane
SMILESCCCCCCCCCC(CCOCCC)(OCC)OCC
InChIInChI=1S/C19H40O3/c1-5-9-10-11-12-13-14-15-19(21-7-3,22-8-4)16-18-20-17-6-2/h5-18H2,1-4H3
InChIKeyXUPXOTNCIJYMPU-UHFFFAOYSA-N
MW316.53 g/mol
LogP5.71
Rot. Bonds17

About 3,3-diethoxy-1-propoxydodecane

3,3-diethoxy-1-propoxydodecane (PubChem CID 172848936) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is 3,3-diethoxy-1-propoxydodecane.

Molecular Properties

Compound Name3,3-diethoxy-1-propoxydodecane
PubChem CID172848936
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name3,3-diethoxy-1-propoxydodecane
SMILESCCCCCCCCCC(CCOCCC)(OCC)OCC
InChIInChI=1S/C19H40O3/c1-5-9-10-11-12-13-14-15-19(21-7-3,22-8-4)16-18-20-17-6-2/h5-18H2,1-4H3
InChIKeyXUPXOTNCIJYMPU-UHFFFAOYSA-N
XLogP5.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.71
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

10,10-dipropoxyicosane
CID 150666261
6,6-dipropoxydodecane
CID 89440027
3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane
CID 166067358
3,3-diethoxyoctane
CID 89440562
4,4-dipentoxytridecane
CID 150402661
7-[10-(7-heptoxyheptoxy)decoxy]-7-[7-[10-(7-heptoxyheptoxy)decoxy]tridecan-7-yloxy]tridecane
CID 175370963
4,4-diethoxytridec-1-ene
CID 150818454
1-(3,3-dimethylnonoxy)-3,3-dimethylnonane
CID 174611784
1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane
CID 150886508
ruthenium;1,1,1-triethoxydecane
CID 157324278
1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane
CID 90705435
1,1,1-tributoxy-10-propoxydecane
CID 150583223

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-1-propoxydodecane?
The IUPAC name of 3,3-diethoxy-1-propoxydodecane (CID 172848936) is 3,3-diethoxy-1-propoxydodecane.
What is the SMILES notation for 3,3-diethoxy-1-propoxydodecane?
The canonical SMILES for 3,3-diethoxy-1-propoxydodecane is CCCCCCCCCC(CCOCCC)(OCC)OCC.
What is the InChIKey of 3,3-diethoxy-1-propoxydodecane?
The InChIKey is XUPXOTNCIJYMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3/c1-5-9-10-11-12-13-14-15-19(21-7-3,22-8-4)16-18-20-17-6-2/h5-18H2,1-4H3.
What are the key properties of 3,3-diethoxy-1-propoxydodecane?
3,3-diethoxy-1-propoxydodecane has a molecular weight of 316.53 g/mol, XLogP of 5.71, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-1-propoxydodecane is sourced from PubChem (CID 172848936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).