4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine

C25H47NO4 — CID 162134992

IUPAC4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine
SMILESCC(=O)CC(C)C.CC(=O)OC(C)C.CC(C)Cc1ccccc1.CC(C)OCN
InChIInChI=1S/C10H14.C6H12O.C5H10O2.C4H11NO/c1-9(2)8-10-6-4-3-5-7-10;1-5(2)4-6(3)7;1-4(2)7-5(3)6;1-4(2)6-3-5/h3-7,9H,8H2,1-2H3;5H,4H2,1-3H3;4H,1-3H3;4H,3,5H2,1-2H3
InChIKeyZJDSOMUBMRQWIE-UHFFFAOYSA-N
MW425.65 g/mol
LogP5.79
Rot. Bonds7

About 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine

4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine (PubChem CID 162134992) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine.

Molecular Properties

Compound Name4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine
PubChem CID162134992
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine
SMILESCC(=O)CC(C)C.CC(=O)OC(C)C.CC(C)Cc1ccccc1.CC(C)OCN
InChIInChI=1S/C10H14.C6H12O.C5H10O2.C4H11NO/c1-9(2)8-10-6-4-3-5-7-10;1-5(2)4-6(3)7;1-4(2)7-5(3)6;1-4(2)6-3-5/h3-7,9H,8H2,1-2H3;5H,4H2,1-3H3;4H,1-3H3;4H,3,5H2,1-2H3
InChIKeyZJDSOMUBMRQWIE-UHFFFAOYSA-N
XLogP5.79
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)azanium chloride
CID 2827639
ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene
CID 159421553
ethane;2-methylpropylbenzene
CID 162200929
2,3-dimethylbutane;2,3-dimethylpentane;ethylbenzene;4-methylpentan-2-one
CID 165027670
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
(4S)-4-phenylmethoxypentan-2-one
CID 13214355

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine?
The IUPAC name of 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine (CID 162134992) is 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine.
What is the SMILES notation for 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine?
The canonical SMILES for 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine is CC(=O)CC(C)C.CC(=O)OC(C)C.CC(C)Cc1ccccc1.CC(C)OCN.
What is the InChIKey of 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine?
The InChIKey is ZJDSOMUBMRQWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C6H12O.C5H10O2.C4H11NO/c1-9(2)8-10-6-4-3-5-7-10;1-5(2)4-6(3)7;1-4(2)7-5(3)6;1-4(2)6-3-5/h3-7,9H,8H2,1-2H3;5H,4H2,1-3H3;4H,1-3H3;4H,3,5H2,1-2H3.
What are the key properties of 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine?
4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine has a molecular weight of 425.65 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-one;2-methylpropylbenzene;propan-2-yl acetate;propan-2-yloxymethanamine is sourced from PubChem (CID 162134992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).