1-(2-butoxybutoxy)-17-methyloctadecane

C27H56O2 — CID 126586639

IUPAC1-(2-butoxybutoxy)-17-methyloctadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C27H56O2/c1-5-7-24-29-27(6-2)25-28-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-26(3)4/h26-27H,5-25H2,1-4H3
InChIKeyHUQYSZRTQVQAMU-UHFFFAOYSA-N
MW412.74 g/mol
LogP9.11
Rot. Bonds24

About 1-(2-butoxybutoxy)-17-methyloctadecane

1-(2-butoxybutoxy)-17-methyloctadecane (PubChem CID 126586639) has the molecular formula C27H56O2 and a molecular weight of 412.74 g/mol. Its IUPAC name is 1-(2-butoxybutoxy)-17-methyloctadecane.

Molecular Properties

Compound Name1-(2-butoxybutoxy)-17-methyloctadecane
PubChem CID126586639
Molecular FormulaC27H56O2
Molecular Weight412.74 g/mol
Exact Mass412.43
IUPAC Name1-(2-butoxybutoxy)-17-methyloctadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C27H56O2/c1-5-7-24-29-27(6-2)25-28-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-26(3)4/h26-27H,5-25H2,1-4H3
InChIKeyHUQYSZRTQVQAMU-UHFFFAOYSA-N
XLogP9.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 59.11
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-butoxybutoxy)-17-fluorooctadecane
CID 126586663
1-(2-dodecoxydecoxy)dodecane
CID 175347971
2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane
CID 157319406
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
5-butoxy-1-ethoxyheptane
CID 57247506
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
1,2-dibutoxyhexane
CID 19805858
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
1-(4-octoxyhexoxy)nonane
CID 173430678
9-(4-methylpentoxymethyl)nonadecane
CID 59523007

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxybutoxy)-17-methyloctadecane?
The IUPAC name of 1-(2-butoxybutoxy)-17-methyloctadecane (CID 126586639) is 1-(2-butoxybutoxy)-17-methyloctadecane.
What is the SMILES notation for 1-(2-butoxybutoxy)-17-methyloctadecane?
The canonical SMILES for 1-(2-butoxybutoxy)-17-methyloctadecane is CCCCOC(CC)COCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 1-(2-butoxybutoxy)-17-methyloctadecane?
The InChIKey is HUQYSZRTQVQAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O2/c1-5-7-24-29-27(6-2)25-28-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-26(3)4/h26-27H,5-25H2,1-4H3.
What are the key properties of 1-(2-butoxybutoxy)-17-methyloctadecane?
1-(2-butoxybutoxy)-17-methyloctadecane has a molecular weight of 412.74 g/mol, XLogP of 9.11, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxybutoxy)-17-methyloctadecane is sourced from PubChem (CID 126586639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).