butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)

C31H76O3 — CID 162022097

IUPACbutane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)
SMILESC.C.C=C(C)C.CC(C)(C)O.CCC(C)C.CCCC.CCCOCCC.CCCOCCC
InChIInChI=1S/2C6H14O.C5H12.C4H10O.C4H8.C4H10.2CH4/c2*1-3-5-7-6-4-2;1-4-5(2)3;1-4(2,3)5;1-4(2)3;1-3-4-2;;/h2*3-6H2,1-2H3;5H,4H2,1-3H3;5H,1-3H3;1H2,2-3H3;3-4H2,1-2H3;2*1H4
InChIKeyYUWLZTRUJQDVEO-UHFFFAOYSA-N
MW496.95 g/mol
LogP11.14
Rot. Bonds10

About butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)

butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane) (PubChem CID 162022097) has the molecular formula C31H76O3 and a molecular weight of 496.95 g/mol. Its IUPAC name is butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane).

Molecular Properties

Compound Namebutane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)
PubChem CID162022097
Molecular FormulaC31H76O3
Molecular Weight496.95 g/mol
Exact Mass496.58
IUPAC Namebutane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)
SMILESC.C.C=C(C)C.CC(C)(C)O.CCC(C)C.CCCC.CCCOCCC.CCCOCCC
InChIInChI=1S/2C6H14O.C5H12.C4H10O.C4H8.C4H10.2CH4/c2*1-3-5-7-6-4-2;1-4-5(2)3;1-4(2,3)5;1-4(2)3;1-3-4-2;;/h2*3-6H2,1-2H3;5H,4H2,1-3H3;5H,1-3H3;1H2,2-3H3;3-4H2,1-2H3;2*1H4
InChIKeyYUWLZTRUJQDVEO-UHFFFAOYSA-N
XLogP11.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 159567642
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CID 91196537
2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane
CID 173247855
ethane;2-methylbutane;prop-1-en-2-amine
CID 144735709
1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propane-2,2-diol
CID 57214605
lanthanum;tris(2-methyl-1-propoxypropan-2-ol)
CID 87836481
1-ethoxy-2-methylpropane;1-propoxypropane
CID 174535854
ethane-1,2-diol;methane;1-propoxypropane
CID 19065615
1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]propane
CID 130291288
3-methyl-1-propoxypentane
CID 123388243
butane;butane-2-thione;methane;2-methylbutane
CID 144524584
2-[2-(2-propan-2-yloxyethoxy)ethoxy]propane;1-[2-(2-propoxyethoxy)ethoxy]propane
CID 162194347

Frequently Asked Questions

What is the IUPAC name of butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)?
The IUPAC name of butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane) (CID 162022097) is butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane).
What is the SMILES notation for butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)?
The canonical SMILES for butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane) is C.C.C=C(C)C.CC(C)(C)O.CCC(C)C.CCCC.CCCOCCC.CCCOCCC.
What is the InChIKey of butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)?
The InChIKey is YUWLZTRUJQDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O.C5H12.C4H10O.C4H8.C4H10.2CH4/c2*1-3-5-7-6-4-2;1-4-5(2)3;1-4(2,3)5;1-4(2)3;1-3-4-2;;/h2*3-6H2,1-2H3;5H,4H2,1-3H3;5H,1-3H3;1H2,2-3H3;3-4H2,1-2H3;2*1H4.
What are the key properties of butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)?
butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane) has a molecular weight of 496.95 g/mol, XLogP of 11.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane) is sourced from PubChem (CID 162022097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).