3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol

C22H46O8 — CID 57291363

IUPAC3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol
SMILESCCCCOC(CC(OC)C(OCC)(OCCC)OCCCO)(OC)OCCCC
InChIInChI=1S/C22H46O8/c1-7-11-16-27-21(25-6,28-17-12-8-2)19-20(24-5)22(26-10-4,29-15-9-3)30-18-13-14-23/h20,23H,7-19H2,1-6H3
InChIKeyULNAQSIJHRHJIE-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.84
Rot. Bonds22

About 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol

3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol (PubChem CID 57291363) has the molecular formula C22H46O8 and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol.

Molecular Properties

Compound Name3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol
PubChem CID57291363
Molecular FormulaC22H46O8
Molecular Weight438.60 g/mol
Exact Mass438.32
IUPAC Name3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol
SMILESCCCCOC(CC(OC)C(OCC)(OCCC)OCCCO)(OC)OCCCC
InChIInChI=1S/C22H46O8/c1-7-11-16-27-21(25-6,28-17-12-8-2)19-20(24-5)22(26-10-4,29-15-9-3)30-18-13-14-23/h20,23H,7-19H2,1-6H3
InChIKeyULNAQSIJHRHJIE-UHFFFAOYSA-N
XLogP3.84
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2S,3S,5R,6R)-5,6-diethoxy-3-(hydroxymethyl)-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 10730313
Glycerol tributylate
CID 140350729
5-(2-((5-((2-((5-Hydroxypentyl)oxy)ethoxy)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)ethoxy)-1-pentanol
CID 362088
[(4S,5S)-2-Ethyl-2-methyl-1,3-dioxolane-4,5-diyl]dimethanol
CID 57356564
(2S)-2-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 134892653
(2R,3S)-2,3-bis(methoxymethoxy)butane-1,4-diol
CID 134895090
(1R)-1-[(2R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
CID 135037817
(1S)-1-[(2S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
CID 135037840
(4S-trans)-2-Ethyl-2-methyl-1,3-dioxolane-4,5-dimethanol
CID 44152922
4-[3,4-Dihydroxybutoxy(2,3-dihydroxypropoxy)methoxy]butane-1,2-diol
CID 73555652
1-[2-[2-[[1,1-Difluoro-2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]butan-2-ol
CID 167607999
2-[2-[[5-[2-(2-Hydroxyethoxy)ethoxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethoxy]ethanol
CID 318274

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol?
The IUPAC name of 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol (CID 57291363) is 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol.
What is the SMILES notation for 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol?
The canonical SMILES for 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol is CCCCOC(CC(OC)C(OCC)(OCCC)OCCCO)(OC)OCCCC.
What is the InChIKey of 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol?
The InChIKey is ULNAQSIJHRHJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O8/c1-7-11-16-27-21(25-6,28-17-12-8-2)19-20(24-5)22(26-10-4,29-15-9-3)30-18-13-14-23/h20,23H,7-19H2,1-6H3.
What are the key properties of 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol?
3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol has a molecular weight of 438.60 g/mol, XLogP of 3.84, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dibutoxy-1-ethoxy-2,4-dimethoxy-1-propoxybutoxy)propan-1-ol is sourced from PubChem (CID 57291363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).