methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne

C33H86O3 — CID 159526696

IUPACmethane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne
SMILESC.C.C.C.C.C.C.CC#CCC.CC=CCC.CCCCC.CCCOC.CCCOC.CCOC
InChIInChI=1S/C5H12.C5H10.C5H8.2C4H10O.C3H8O.7CH4/c3*1-3-5-4-2;2*1-3-4-5-2;1-3-4-2;;;;;;;/h3-5H2,1-2H3;3,5H,4H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;7*1H4
InChIKeyMCLYMBSYQWHVRO-UHFFFAOYSA-N
MW531.05 g/mol
LogP12.78
Rot. Bonds8

About methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne

methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne (PubChem CID 159526696) has the molecular formula C33H86O3 and a molecular weight of 531.05 g/mol. Its IUPAC name is methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne.

Molecular Properties

Compound Namemethane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne
PubChem CID159526696
Molecular FormulaC33H86O3
Molecular Weight531.05 g/mol
Exact Mass530.66
IUPAC Namemethane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne
SMILESC.C.C.C.C.C.C.CC#CCC.CC=CCC.CCCCC.CCCOC.CCCOC.CCOC
InChIInChI=1S/C5H12.C5H10.C5H8.2C4H10O.C3H8O.7CH4/c3*1-3-5-4-2;2*1-3-4-5-2;1-3-4-2;;;;;;;/h3-5H2,1-2H3;3,5H,4H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;7*1H4
InChIKeyMCLYMBSYQWHVRO-UHFFFAOYSA-N
XLogP12.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne?
The IUPAC name of methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne (CID 159526696) is methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne.
What is the SMILES notation for methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne?
The canonical SMILES for methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne is C.C.C.C.C.C.C.CC#CCC.CC=CCC.CCCCC.CCCOC.CCCOC.CCOC.
What is the InChIKey of methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne?
The InChIKey is MCLYMBSYQWHVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C5H10.C5H8.2C4H10O.C3H8O.7CH4/c3*1-3-5-4-2;2*1-3-4-5-2;1-3-4-2;;;;;;;/h3-5H2,1-2H3;3,5H,4H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;7*1H4.
What are the key properties of methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne?
methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne has a molecular weight of 531.05 g/mol, XLogP of 12.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methoxyethane;bis(1-methoxypropane);pentane;pent-2-ene;pent-2-yne is sourced from PubChem (CID 159526696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).