bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)

C38H70O12 — CID 162283940

IUPACbis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)
SMILESC=CC=C.C=CC=C.CC.CCCC.CCCC.COC(C)(C=O)C=O.COC(C)(C=O)C=O.COC(C)(C=O)C=O.COC(C)(C=O)C=O
InChIInChI=1S/4C5H8O3.2C4H10.2C4H6.C2H6/c4*1-5(3-6,4-7)8-2;4*1-3-4-2;1-2/h4*3-4H,1-2H3;2*3-4H2,1-2H3;2*3-4H,1-2H2;1-2H3
InChIKeyGYIJOOHQVWGVNT-UHFFFAOYSA-N
MW718.97 g/mol
LogP6.51
Rot. Bonds16

About bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)

bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial) (PubChem CID 162283940) has the molecular formula C38H70O12 and a molecular weight of 718.97 g/mol. Its IUPAC name is bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial).

Molecular Properties

Compound Namebis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)
PubChem CID162283940
Molecular FormulaC38H70O12
Molecular Weight718.97 g/mol
Exact Mass718.49
IUPAC Namebis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)
SMILESC=CC=C.C=CC=C.CC.CCCC.CCCC.COC(C)(C=O)C=O.COC(C)(C=O)C=O.COC(C)(C=O)C=O.COC(C)(C=O)C=O
InChIInChI=1S/4C5H8O3.2C4H10.2C4H6.C2H6/c4*1-5(3-6,4-7)8-2;4*1-3-4-2;1-2/h4*3-4H,1-2H3;2*3-4H2,1-2H3;2*3-4H,1-2H2;1-2H3
InChIKeyGYIJOOHQVWGVNT-UHFFFAOYSA-N
XLogP6.51
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-4-methoxypent-1-ene
CID 150119013
2-ethyl-2,3,3-trimethylpent-4-enal
CID 145209008
2-butyl-2-methoxypropanedial
CID 141040124
butane;ethane;propane;prop-1-ene
CID 143366707
butane;ethane;ethene;prop-1-ene
CID 144524801
anisole;butane;2,2-dimethylpropanal
CID 142135610
butane;2,2-dimethylpropane;ethane;propane
CID 142459037
acetaldehyde;buta-1,3-diene
CID 157419668
butane;oxaldehyde
CID 87585246
ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal
CID 143518487
2,2-dimethoxyheptadecanal
CID 142766531
[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
CID 11829866

Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)?
The IUPAC name of bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial) (CID 162283940) is bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial).
What is the SMILES notation for bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)?
The canonical SMILES for bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial) is C=CC=C.C=CC=C.CC.CCCC.CCCC.COC(C)(C=O)C=O.COC(C)(C=O)C=O.COC(C)(C=O)C=O.COC(C)(C=O)C=O.
What is the InChIKey of bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)?
The InChIKey is GYIJOOHQVWGVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H8O3.2C4H10.2C4H6.C2H6/c4*1-5(3-6,4-7)8-2;4*1-3-4-2;1-2/h4*3-4H,1-2H3;2*3-4H2,1-2H3;2*3-4H,1-2H2;1-2H3.
What are the key properties of bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial)?
bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial) has a molecular weight of 718.97 g/mol, XLogP of 6.51, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diene);butane;ethane;tetrakis(2-methoxy-2-methylpropanedial) is sourced from PubChem (CID 162283940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).