ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene

C41H83NO2 — CID 159421553

IUPACethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene
SMILESCC.CC(=O)CC(C)C.CC(=O)CC(C)C.CC(C)Cc1ccccc1.CCC(C)C.CCC(C)C.[H]/N=C(\C)CCC(C)C
InChIInChI=1S/C10H14.C7H15N.2C6H12O.2C5H12.C2H6/c1-9(2)8-10-6-4-3-5-7-10;1-6(2)4-5-7(3)8;2*1-5(2)4-6(3)7;2*1-4-5(2)3;1-2/h3-7,9H,8H2,1-2H3;6,8H,4-5H2,1-3H3;2*5H,4H2,1-3H3;2*5H,4H2,1-3H3;1-2H3/b;8-7+;;;;;
InChIKeyLPVFXPGFCUGWLP-OGCONCECSA-N
MW622.12 g/mol
LogP13.72
Rot. Bonds11

About ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene

ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene (PubChem CID 159421553) has the molecular formula C41H83NO2 and a molecular weight of 622.12 g/mol. Its IUPAC name is ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene.

Molecular Properties

Compound Nameethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene
PubChem CID159421553
Molecular FormulaC41H83NO2
Molecular Weight622.12 g/mol
Exact Mass621.64
IUPAC Nameethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene
SMILESCC.CC(=O)CC(C)C.CC(=O)CC(C)C.CC(C)Cc1ccccc1.CCC(C)C.CCC(C)C.[H]/N=C(\C)CCC(C)C
InChIInChI=1S/C10H14.C7H15N.2C6H12O.2C5H12.C2H6/c1-9(2)8-10-6-4-3-5-7-10;1-6(2)4-5-7(3)8;2*1-5(2)4-6(3)7;2*1-4-5(2)3;1-2/h3-7,9H,8H2,1-2H3;6,8H,4-5H2,1-3H3;2*5H,4H2,1-3H3;2*5H,4H2,1-3H3;1-2H3/b;8-7+;;;;;
InChIKeyLPVFXPGFCUGWLP-OGCONCECSA-N
XLogP13.72
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.12
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene with MolForge

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Launch Full Analysis

Related Compounds

ethane;2-methylbutane;bis(5-methylhexan-2-one);2-methylpropylbenzene
CID 159839269
ethane;2-methylpropylbenzene
CID 162200929
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one
CID 165027670
(2R)-2-methyl-N-[(2S)-6-methyl-3-oxo-1-phenylheptan-2-yl]-4-oxopentanamide
CID 165100579
4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine
CID 162134992
2-benzyl-3-iminobutanoic acid
CID 54098054
formic acid;2-methylpropylbenzene
CID 162001374
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one
CID 165110065
3-benzylhexane-2,5-dione
CID 58379257
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676

Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene?
The IUPAC name of ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene (CID 159421553) is ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene.
What is the SMILES notation for ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene?
The canonical SMILES for ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene is CC.CC(=O)CC(C)C.CC(=O)CC(C)C.CC(C)Cc1ccccc1.CCC(C)C.CCC(C)C.[H]/N=C(\C)CCC(C)C.
What is the InChIKey of ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene?
The InChIKey is LPVFXPGFCUGWLP-OGCONCECSA-N. The full InChI is InChI=1S/C10H14.C7H15N.2C6H12O.2C5H12.C2H6/c1-9(2)8-10-6-4-3-5-7-10;1-6(2)4-5-7(3)8;2*1-5(2)4-6(3)7;2*1-4-5(2)3;1-2/h3-7,9H,8H2,1-2H3;6,8H,4-5H2,1-3H3;2*5H,4H2,1-3H3;2*5H,4H2,1-3H3;1-2H3/b;8-7+;;;;;.
What are the key properties of ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene?
ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene has a molecular weight of 622.12 g/mol, XLogP of 13.72, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene is sourced from PubChem (CID 159421553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).