1-(3-propoxyundecan-2-yloxy)dodecane

C26H54O2 — CID 91553470

IUPAC1-(3-propoxyundecan-2-yloxy)dodecane
SMILESCCCCCCCCCCCCOC(C)C(CCCCCCCC)OCCC
InChIInChI=1S/C26H54O2/c1-5-8-10-12-14-15-16-17-19-21-24-27-25(4)26(28-23-7-3)22-20-18-13-11-9-6-2/h25-26H,5-24H2,1-4H3
InChIKeyGYGRJFUCXKHRGN-UHFFFAOYSA-N
MW398.72 g/mol
LogP8.86
Rot. Bonds23

About 1-(3-propoxyundecan-2-yloxy)dodecane

1-(3-propoxyundecan-2-yloxy)dodecane (PubChem CID 91553470) has the molecular formula C26H54O2 and a molecular weight of 398.72 g/mol. Its IUPAC name is 1-(3-propoxyundecan-2-yloxy)dodecane.

Molecular Properties

Compound Name1-(3-propoxyundecan-2-yloxy)dodecane
PubChem CID91553470
Molecular FormulaC26H54O2
Molecular Weight398.72 g/mol
Exact Mass398.41
IUPAC Name1-(3-propoxyundecan-2-yloxy)dodecane
SMILESCCCCCCCCCCCCOC(C)C(CCCCCCCC)OCCC
InChIInChI=1S/C26H54O2/c1-5-8-10-12-14-15-16-17-19-21-24-27-25(4)26(28-23-7-3)22-20-18-13-11-9-6-2/h25-26H,5-24H2,1-4H3
InChIKeyGYGRJFUCXKHRGN-UHFFFAOYSA-N
XLogP8.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-propoxyundecan-3-yloxy)dodecane
CID 91370183
3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride
CID 22463719
2-dodecoxy-1-sulfanyltridecan-1-ol
CID 21264637
2-hexadecoxy-1-sulfanylnonadecan-1-ol
CID 21264645
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
2-ethoxy-3-methoxynonane
CID 175129428
3-dodecoxypentadecane-1,2-diol
CID 87070951
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222

Frequently Asked Questions

What is the IUPAC name of 1-(3-propoxyundecan-2-yloxy)dodecane?
The IUPAC name of 1-(3-propoxyundecan-2-yloxy)dodecane (CID 91553470) is 1-(3-propoxyundecan-2-yloxy)dodecane.
What is the SMILES notation for 1-(3-propoxyundecan-2-yloxy)dodecane?
The canonical SMILES for 1-(3-propoxyundecan-2-yloxy)dodecane is CCCCCCCCCCCCOC(C)C(CCCCCCCC)OCCC.
What is the InChIKey of 1-(3-propoxyundecan-2-yloxy)dodecane?
The InChIKey is GYGRJFUCXKHRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O2/c1-5-8-10-12-14-15-16-17-19-21-24-27-25(4)26(28-23-7-3)22-20-18-13-11-9-6-2/h25-26H,5-24H2,1-4H3.
What are the key properties of 1-(3-propoxyundecan-2-yloxy)dodecane?
1-(3-propoxyundecan-2-yloxy)dodecane has a molecular weight of 398.72 g/mol, XLogP of 8.86, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propoxyundecan-2-yloxy)dodecane is sourced from PubChem (CID 91553470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).