ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)

C36H72O12 — CID 158890200

IUPACethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
SMILESCC.CC.CC.O=CCCCOCCOCCCC=O.O=CCCCOCCOCCCC=O.O=CCCCOCCOCCCC=O
InChIInChI=1S/3C10H18O4.3C2H6/c3*11-5-1-3-7-13-9-10-14-8-4-2-6-12;3*1-2/h3*5-6H,1-4,7-10H2;3*1-2H3
InChIKeyJEDBBFFDYWOUKU-UHFFFAOYSA-N
MW696.96 g/mol
LogP6.01
Rot. Bonds33

About ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)

ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal) (PubChem CID 158890200) has the molecular formula C36H72O12 and a molecular weight of 696.96 g/mol. Its IUPAC name is ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal).

Molecular Properties

Compound Nameethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
PubChem CID158890200
Molecular FormulaC36H72O12
Molecular Weight696.96 g/mol
Exact Mass696.50
IUPAC Nameethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
SMILESCC.CC.CC.O=CCCCOCCOCCCC=O.O=CCCCOCCOCCCC=O.O=CCCCOCCOCCCC=O
InChIInChI=1S/3C10H18O4.3C2H6/c3*11-5-1-3-7-13-9-10-14-8-4-2-6-12;3*1-2/h3*5-6H,1-4,7-10H2;3*1-2H3
InChIKeyJEDBBFFDYWOUKU-UHFFFAOYSA-N
XLogP6.01
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.96
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

16-(16-oxohexadecoxy)hexadecanal
CID 87509641
10-(10-oxodecoxy)decanal
CID 151900645
6-[2-(2-methoxyethoxy)ethoxy]hexanal
CID 58413687
4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal
CID 88956265
3-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
4-methylperoxybutanal
CID 175414440
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 129055846
4-but-3-ynoxybutanal
CID 155251130
4-(3-methylhexoxy)butanal
CID 174226255
3-heptoxypropanal
CID 59708059
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 118348553
3-[2-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 153358497

Frequently Asked Questions

What is the IUPAC name of ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)?
The IUPAC name of ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal) (CID 158890200) is ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal).
What is the SMILES notation for ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)?
The canonical SMILES for ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal) is CC.CC.CC.O=CCCCOCCOCCCC=O.O=CCCCOCCOCCCC=O.O=CCCCOCCOCCCC=O.
What is the InChIKey of ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)?
The InChIKey is JEDBBFFDYWOUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H18O4.3C2H6/c3*11-5-1-3-7-13-9-10-14-8-4-2-6-12;3*1-2/h3*5-6H,1-4,7-10H2;3*1-2H3.
What are the key properties of ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)?
ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal) has a molecular weight of 696.96 g/mol, XLogP of 6.01, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal) is sourced from PubChem (CID 158890200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).