2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane

C33H68O8 — CID 157319406

IUPAC2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane
SMILESCCCCOCC(COCC(CC)OCC(COCC(COCCCC)OCCCC)OCCCC)OCCCC
InChIInChI=1S/C33H68O8/c1-7-13-18-34-24-31(38-20-15-9-3)26-36-23-30(12-6)41-29-33(40-22-17-11-5)28-37-27-32(39-21-16-10-4)25-35-19-14-8-2/h30-33H,7-29H2,1-6H3
InChIKeyHQIAELOJKGZNGS-UHFFFAOYSA-N
MW592.90 g/mol
LogP7.00
Rot. Bonds34

About 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane

2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane (PubChem CID 157319406) has the molecular formula C33H68O8 and a molecular weight of 592.90 g/mol. Its IUPAC name is 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane.

Molecular Properties

Compound Name2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane
PubChem CID157319406
Molecular FormulaC33H68O8
Molecular Weight592.90 g/mol
Exact Mass592.49
IUPAC Name2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane
SMILESCCCCOCC(COCC(CC)OCC(COCC(COCCCC)OCCCC)OCCCC)OCCCC
InChIInChI=1S/C33H68O8/c1-7-13-18-34-24-31(38-20-15-9-3)26-36-23-30(12-6)41-29-33(40-22-17-11-5)28-37-27-32(39-21-16-10-4)25-35-19-14-8-2/h30-33H,7-29H2,1-6H3
InChIKeyHQIAELOJKGZNGS-UHFFFAOYSA-N
XLogP7.00
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.90
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 71331054
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1,2-dibutoxyhexane
CID 19805858
1-(1-butoxypropan-2-yloxy)-2-ethoxybutane
CID 157107296
1-(2-butoxybutoxy)-17-fluorooctadecane
CID 126586663
1-(3-methoxy-2-propoxypropoxy)butane
CID 90999549
1-[1-(2-methoxyethoxy)butan-2-yloxy]pentane
CID 165154265
1-butoxy-2-(2-methoxy-3-prop-2-enoxypropoxy)butane
CID 59676185
2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane
CID 160767602
5-butoxy-1-ethoxyheptane
CID 57247506
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498

Frequently Asked Questions

What is the IUPAC name of 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane?
The IUPAC name of 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane (CID 157319406) is 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane.
What is the SMILES notation for 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane?
The canonical SMILES for 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane is CCCCOCC(COCC(CC)OCC(COCC(COCCCC)OCCCC)OCCCC)OCCCC.
What is the InChIKey of 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane?
The InChIKey is HQIAELOJKGZNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O8/c1-7-13-18-34-24-31(38-20-15-9-3)26-36-23-30(12-6)41-29-33(40-22-17-11-5)28-37-27-32(39-21-16-10-4)25-35-19-14-8-2/h30-33H,7-29H2,1-6H3.
What are the key properties of 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane?
2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane has a molecular weight of 592.90 g/mol, XLogP of 7.00, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane is sourced from PubChem (CID 157319406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).