4,4-diethoxy-5-propyltridecane

C20H42O2 — CID 152734568

IUPAC4,4-diethoxy-5-propyltridecane
SMILESCCCCCCCCC(CCC)C(CCC)(OCC)OCC
InChIInChI=1S/C20H42O2/c1-6-11-12-13-14-15-17-19(16-7-2)20(18-8-3,21-9-4)22-10-5/h19H,6-18H2,1-5H3
InChIKeyZYICQNMJAGPXKS-UHFFFAOYSA-N
MW314.55 g/mol
LogP6.72
Rot. Bonds16

About 4,4-diethoxy-5-propyltridecane

4,4-diethoxy-5-propyltridecane (PubChem CID 152734568) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 4,4-diethoxy-5-propyltridecane.

Molecular Properties

Compound Name4,4-diethoxy-5-propyltridecane
PubChem CID152734568
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name4,4-diethoxy-5-propyltridecane
SMILESCCCCCCCCC(CCC)C(CCC)(OCC)OCC
InChIInChI=1S/C20H42O2/c1-6-11-12-13-14-15-17-19(16-7-2)20(18-8-3,21-9-4)22-10-5/h19H,6-18H2,1-5H3
InChIKeyZYICQNMJAGPXKS-UHFFFAOYSA-N
XLogP6.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4,4-dimethoxy-5-propyltridecane
CID 151317508
5,5-diethoxy-6-ethyltetradecane
CID 150494826
isocyanic acid;4-(triethoxymethyl)dodecane
CID 172765955
3,3-bis(2-methoxyethoxy)-4-propyldodecane
CID 151863987
4-(1,1-diethoxypropyl)dodecyl-diethylphosphane
CID 152691310
5,5-dibutyl-6-propyltetradecane
CID 151501472
4,5-dipropylpentadecan-4-amine;hydrobromide
CID 175052572
(2,2-diethoxy-3-ethylundecyl)benzene
CID 151495394
5-propyldecane-4,4-diol
CID 156789084
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1,1,1,2-tetramethoxydecane;4-(triethoxymethyl)dodecane
CID 159659931
(5-butyl-6-propyltetradecan-5-yl)phosphane
CID 22596996

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-5-propyltridecane?
The IUPAC name of 4,4-diethoxy-5-propyltridecane (CID 152734568) is 4,4-diethoxy-5-propyltridecane.
What is the SMILES notation for 4,4-diethoxy-5-propyltridecane?
The canonical SMILES for 4,4-diethoxy-5-propyltridecane is CCCCCCCCC(CCC)C(CCC)(OCC)OCC.
What is the InChIKey of 4,4-diethoxy-5-propyltridecane?
The InChIKey is ZYICQNMJAGPXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-6-11-12-13-14-15-17-19(16-7-2)20(18-8-3,21-9-4)22-10-5/h19H,6-18H2,1-5H3.
What are the key properties of 4,4-diethoxy-5-propyltridecane?
4,4-diethoxy-5-propyltridecane has a molecular weight of 314.55 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-5-propyltridecane is sourced from PubChem (CID 152734568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).