2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate

C45H94O9 — CID 159549914

IUPAC2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate
SMILESCCCCCOC(CCC)CCOC(OCCCCC)(OC(C)CCCCC)C(OCC(C)C)(OC(C)CC)C(CCCC)(OCCCC)OC(C)C.O
InChIInChI=1S/C45H92O8.H2O/c1-14-21-26-30-41(13)53-45(48-35-28-23-16-3,49-36-31-42(29-19-6)46-33-27-22-15-2)44(50-37-38(8)9,52-40(12)20-7)43(32-24-17-4,51-39(10)11)47-34-25-18-5;/h38-42H,14-37H2,1-13H3;1H2
InChIKeyGYKDDLWCANBPFZ-UHFFFAOYSA-N
MW779.24 g/mol
LogP12.10
Rot. Bonds39

About 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate

2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate (PubChem CID 159549914) has the molecular formula C45H94O9 and a molecular weight of 779.24 g/mol. Its IUPAC name is 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate.

Molecular Properties

Compound Name2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate
PubChem CID159549914
Molecular FormulaC45H94O9
Molecular Weight779.24 g/mol
Exact Mass778.69
IUPAC Name2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate
SMILESCCCCCOC(CCC)CCOC(OCCCCC)(OC(C)CCCCC)C(OCC(C)C)(OC(C)CC)C(CCCC)(OCCCC)OC(C)C.O
InChIInChI=1S/C45H92O8.H2O/c1-14-21-26-30-41(13)53-45(48-35-28-23-16-3,49-36-31-42(29-19-6)46-33-27-22-15-2)44(50-37-38(8)9,52-40(12)20-7)43(32-24-17-4,51-39(10)11)47-34-25-18-5;/h38-42H,14-37H2,1-13H3;1H2
InChIKeyGYKDDLWCANBPFZ-UHFFFAOYSA-N
XLogP12.10
TPSA105.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.24
LogP ≤ 512.10
H-Bond Donors ≤ 50
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'}

Analyze 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate with MolForge

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Launch Full Analysis

Related Compounds

2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate
CID 172861390
[1-butan-2-yloxy-1-butoxy-2-methyl-1-(2-methylpropoxy)propan-2-yl] hypofluorite
CID 141013786
1-(2-butoxybutoxy)-17-methyloctadecane
CID 126586639
[1-butan-2-yloxy-1-butoxy-3-ethoxy-2-(methoxymethyl)-1-(2-methylpropoxy)-3-propan-2-yloxy-3-propoxypropan-2-yl] hypofluorite
CID 148549830
3,7-didodecoxydodecane
CID 123502949
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
[butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite
CID 154422207
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate?
The IUPAC name of 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate (CID 159549914) is 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate.
What is the SMILES notation for 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate?
The canonical SMILES for 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate is CCCCCOC(CCC)CCOC(OCCCCC)(OC(C)CCCCC)C(OCC(C)C)(OC(C)CC)C(CCCC)(OCCCC)OC(C)C.O.
What is the InChIKey of 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate?
The InChIKey is GYKDDLWCANBPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92O8.H2O/c1-14-21-26-30-41(13)53-45(48-35-28-23-16-3,49-36-31-42(29-19-6)46-33-27-22-15-2)44(50-37-38(8)9,52-40(12)20-7)43(32-24-17-4,51-39(10)11)47-34-25-18-5;/h38-42H,14-37H2,1-13H3;1H2.
What are the key properties of 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate?
2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate has a molecular weight of 779.24 g/mol, XLogP of 12.10, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate is sourced from PubChem (CID 159549914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).