butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate

C18H44O8 — CID 159396933

IUPACbutanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate
SMILESCCCC1OCCO1.CCCC=O.CCCCOCCO.O.OCCO.[H][H]
InChIInChI=1S/C6H12O2.C6H14O2.C4H8O.C2H6O2.H2O.H2/c1-2-3-6-7-4-5-8-6;1-2-3-5-8-6-4-7;1-2-3-4-5;3-1-2-4;;/h6H,2-5H2,1H3;7H,2-6H2,1H3;4H,2-3H2,1H3;3-4H,1-2H2;1H2;1H
InChIKeyBXOOMRCGLLDJRK-UHFFFAOYSA-N
MW388.54 g/mol
LogP1.33
Rot. Bonds10

About butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate

butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate (PubChem CID 159396933) has the molecular formula C18H44O8 and a molecular weight of 388.54 g/mol. Its IUPAC name is butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate.

Molecular Properties

Compound Namebutanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate
PubChem CID159396933
Molecular FormulaC18H44O8
Molecular Weight388.54 g/mol
Exact Mass388.30
IUPAC Namebutanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate
SMILESCCCC1OCCO1.CCCC=O.CCCCOCCO.O.OCCO.[H][H]
InChIInChI=1S/C6H12O2.C6H14O2.C4H8O.C2H6O2.H2O.H2/c1-2-3-6-7-4-5-8-6;1-2-3-5-8-6-4-7;1-2-3-4-5;3-1-2-4;;/h6H,2-5H2,1H3;7H,2-6H2,1H3;4H,2-3H2,1H3;3-4H,1-2H2;1H2;1H
InChIKeyBXOOMRCGLLDJRK-UHFFFAOYSA-N
XLogP1.33
TPSA136.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethoxy)ethanol;ethane-1,2-diol
CID 18459544
2-(2-butoxyethoxy)ethanol;ethane-1,2-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174801063
2-butoxyethanol
CID 8133
2-(3-heptadec-8-enoxypropyl)-1,3-dioxolane
CID 54311506
2-butoxyethanol;1,3,5,2,4,6-trioxatrisilinane
CID 174848492
3-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
2-butoxyethanol;molecular nitrogen
CID 86737982
ethane-1,2-diol;2-octoxyethanol
CID 87517178
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;1-propoxybutane
CID 175100397
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;1-propoxybutane
CID 175351747
2-[2-[2-(1,3-dioxolan-2-yl)ethoxy]ethoxy]acetaldehyde
CID 170897748
2-[2-[2-[2-[2-[2-[2-[(2-undecyl-1,3-dioxan-5-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 168787558

Frequently Asked Questions

What is the IUPAC name of butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate?
The IUPAC name of butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate (CID 159396933) is butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate.
What is the SMILES notation for butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate?
The canonical SMILES for butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate is CCCC1OCCO1.CCCC=O.CCCCOCCO.O.OCCO.[H][H].
What is the InChIKey of butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate?
The InChIKey is BXOOMRCGLLDJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C6H14O2.C4H8O.C2H6O2.H2O.H2/c1-2-3-6-7-4-5-8-6;1-2-3-5-8-6-4-7;1-2-3-4-5;3-1-2-4;;/h6H,2-5H2,1H3;7H,2-6H2,1H3;4H,2-3H2,1H3;3-4H,1-2H2;1H2;1H.
What are the key properties of butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate?
butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate has a molecular weight of 388.54 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;2-butoxyethanol;ethane-1,2-diol;molecular hydrogen;2-propyl-1,3-dioxolane;hydrate is sourced from PubChem (CID 159396933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).