butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane

C36H83NO — CID 159710815

IUPACbutane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane
SMILESC/C=C/C.CC1CCN(C)CC1.CCC(C)C.CCCC.CCCC(C)(C)C.CCCCC.CCCOC
InChIInChI=1S/C7H15N.C7H16.2C5H12.C4H10O.C4H10.C4H8/c1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4;1-4-5(2)3;1-3-5-4-2;1-3-4-5-2;2*1-3-4-2/h7H,3-6H2,1-2H3;5-6H2,1-4H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3/b;;;;;;4-3+
InChIKeyMYUUWBKIUIEBLS-FSRWFSARSA-N
MW546.07 g/mol
LogP12.86
Rot. Bonds7

About butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane

butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane (PubChem CID 159710815) has the molecular formula C36H83NO and a molecular weight of 546.07 g/mol. Its IUPAC name is butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane.

Molecular Properties

Compound Namebutane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane
PubChem CID159710815
Molecular FormulaC36H83NO
Molecular Weight546.07 g/mol
Exact Mass545.65
IUPAC Namebutane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane
SMILESC/C=C/C.CC1CCN(C)CC1.CCC(C)C.CCCC.CCCC(C)(C)C.CCCCC.CCCOC
InChIInChI=1S/C7H15N.C7H16.2C5H12.C4H10O.C4H10.C4H8/c1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4;1-4-5(2)3;1-3-5-4-2;1-3-4-5-2;2*1-3-4-2/h7H,3-6H2,1-2H3;5-6H2,1-4H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3/b;;;;;;4-3+
InChIKeyMYUUWBKIUIEBLS-FSRWFSARSA-N
XLogP12.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methoxyethane;prop-1-ene;1,4,4-trimethylpiperidine
CID 142009450

Frequently Asked Questions

What is the IUPAC name of butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane?
The IUPAC name of butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane (CID 159710815) is butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane.
What is the SMILES notation for butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane?
The canonical SMILES for butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane is C/C=C/C.CC1CCN(C)CC1.CCC(C)C.CCCC.CCCC(C)(C)C.CCCCC.CCCOC.
What is the InChIKey of butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane?
The InChIKey is MYUUWBKIUIEBLS-FSRWFSARSA-N. The full InChI is InChI=1S/C7H15N.C7H16.2C5H12.C4H10O.C4H10.C4H8/c1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4;1-4-5(2)3;1-3-5-4-2;1-3-4-5-2;2*1-3-4-2/h7H,3-6H2,1-2H3;5-6H2,1-4H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3/b;;;;;;4-3+.
What are the key properties of butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane?
butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane has a molecular weight of 546.07 g/mol, XLogP of 12.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-but-2-ene;2,2-dimethylpentane;1,4-dimethylpiperidine;1-methoxypropane;2-methylbutane;pentane is sourced from PubChem (CID 159710815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).