butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol

C28H68O3 — CID 159567642

IUPACbutane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol
SMILESC.C.C=C(C)C.C=C(C)O.CCC(C)C.CCCC.CCCOCC.CCCOCC
InChIInChI=1S/2C5H12O.C5H12.C4H8.C4H10.C3H6O.2CH4/c2*1-3-5-6-4-2;1-4-5(2)3;1-4(2)3;1-3-4-2;1-3(2)4;;/h2*3-5H2,1-2H3;5H,4H2,1-3H3;1H2,2-3H3;3-4H2,1-2H3;4H,1H2,2H3;2*1H4
InChIKeyMHKCGTACSUURHI-UHFFFAOYSA-N
MW452.85 g/mol
LogP10.66
Rot. Bonds8

About butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol

butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol (PubChem CID 159567642) has the molecular formula C28H68O3 and a molecular weight of 452.85 g/mol. Its IUPAC name is butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol.

Molecular Properties

Compound Namebutane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol
PubChem CID159567642
Molecular FormulaC28H68O3
Molecular Weight452.85 g/mol
Exact Mass452.52
IUPAC Namebutane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol
SMILESC.C.C=C(C)C.C=C(C)O.CCC(C)C.CCCC.CCCOCC.CCCOCC
InChIInChI=1S/2C5H12O.C5H12.C4H8.C4H10.C3H6O.2CH4/c2*1-3-5-6-4-2;1-4-5(2)3;1-4(2)3;1-3-4-2;1-3(2)4;;/h2*3-5H2,1-2H3;5H,4H2,1-3H3;1H2,2-3H3;3-4H2,1-2H3;4H,1H2,2H3;2*1H4
InChIKeyMHKCGTACSUURHI-UHFFFAOYSA-N
XLogP10.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.85
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butane;methane;2-methylbutane;2-methylpropan-2-ol;2-methylprop-1-ene;bis(1-propoxypropane)
CID 162022097
1-ethoxypropane;methane
CID 158784820
1-ethoxy-2-methylpropane;1-propoxypropane
CID 174535854
ethoxyethane;2-methylprop-1-ene
CID 19913928
1-ethoxypropane;1-propan-2-yloxypropane
CID 171659153
1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 88861501
chloromercury;1-ethoxypropane
CID 175272647
2-(2-ethoxyethoxy)ethyl acetate;2-(2-propoxyethoxy)ethyl acetate
CID 162060487
butane;butane-2-thione;methane;2-methylbutane
CID 144524584
butane;ethane;methanol;2-methylbutane
CID 170758487
butane;ethane;2-methylprop-1-ene
CID 142168819
2-(2-ethoxyethylamino)butanoic acid
CID 64668941

Frequently Asked Questions

What is the IUPAC name of butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol?
The IUPAC name of butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol (CID 159567642) is butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol.
What is the SMILES notation for butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol?
The canonical SMILES for butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol is C.C.C=C(C)C.C=C(C)O.CCC(C)C.CCCC.CCCOCC.CCCOCC.
What is the InChIKey of butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol?
The InChIKey is MHKCGTACSUURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O.C5H12.C4H8.C4H10.C3H6O.2CH4/c2*1-3-5-6-4-2;1-4-5(2)3;1-4(2)3;1-3-4-2;1-3(2)4;;/h2*3-5H2,1-2H3;5H,4H2,1-3H3;1H2,2-3H3;3-4H2,1-2H3;4H,1H2,2H3;2*1H4.
What are the key properties of butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol?
butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol has a molecular weight of 452.85 g/mol, XLogP of 10.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol is sourced from PubChem (CID 159567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).