1-(3-dodecoxybutoxy)dodecane

C28H58O2 — CID 173358855

IUPAC1-(3-dodecoxybutoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(C)OCCCCCCCCCCCC
InChIInChI=1S/C28H58O2/c1-4-6-8-10-12-14-16-18-20-22-25-29-27-24-28(3)30-26-23-21-19-17-15-13-11-9-7-5-2/h28H,4-27H2,1-3H3
InChIKeyLUIKSJZBHIPNJZ-UHFFFAOYSA-N
MW426.77 g/mol
LogP9.64
Rot. Bonds26

About 1-(3-dodecoxybutoxy)dodecane

1-(3-dodecoxybutoxy)dodecane (PubChem CID 173358855) has the molecular formula C28H58O2 and a molecular weight of 426.77 g/mol. Its IUPAC name is 1-(3-dodecoxybutoxy)dodecane.

Molecular Properties

Compound Name1-(3-dodecoxybutoxy)dodecane
PubChem CID173358855
Molecular FormulaC28H58O2
Molecular Weight426.77 g/mol
Exact Mass426.44
IUPAC Name1-(3-dodecoxybutoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(C)OCCCCCCCCCCCC
InChIInChI=1S/C28H58O2/c1-4-6-8-10-12-14-16-18-20-22-25-29-27-24-28(3)30-26-23-21-19-17-15-13-11-9-7-5-2/h28H,4-27H2,1-3H3
InChIKeyLUIKSJZBHIPNJZ-UHFFFAOYSA-N
XLogP9.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 59.64
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

3-butoxy-1-propoxybutane
CID 57175368
1-hexan-2-yloxydecane
CID 57029724
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
1-(2-hexoxypropoxy)hexane
CID 71353992
1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
1,3-didecoxyundecane
CID 142711236
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399

Frequently Asked Questions

What is the IUPAC name of 1-(3-dodecoxybutoxy)dodecane?
The IUPAC name of 1-(3-dodecoxybutoxy)dodecane (CID 173358855) is 1-(3-dodecoxybutoxy)dodecane.
What is the SMILES notation for 1-(3-dodecoxybutoxy)dodecane?
The canonical SMILES for 1-(3-dodecoxybutoxy)dodecane is CCCCCCCCCCCCOCCC(C)OCCCCCCCCCCCC.
What is the InChIKey of 1-(3-dodecoxybutoxy)dodecane?
The InChIKey is LUIKSJZBHIPNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O2/c1-4-6-8-10-12-14-16-18-20-22-25-29-27-24-28(3)30-26-23-21-19-17-15-13-11-9-7-5-2/h28H,4-27H2,1-3H3.
What are the key properties of 1-(3-dodecoxybutoxy)dodecane?
1-(3-dodecoxybutoxy)dodecane has a molecular weight of 426.77 g/mol, XLogP of 9.64, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dodecoxybutoxy)dodecane is sourced from PubChem (CID 173358855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).