butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one

C32H57NO4 — CID 143360747

IUPACbutane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one
SMILESCC.CC(=O)C(C)=O.CCC(C)CC(C)=O.CCCC/C=N/C.CCCCC(C(C)=O)c1ccccc1
InChIInChI=1S/C13H18O.C7H14O.C6H13N.C4H6O2.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-4-6(2)5-7(3)8;1-3-4-5-6-7-2;1-3(5)4(2)6;1-2/h5-9,13H,3-4,10H2,1-2H3;6H,4-5H2,1-3H3;6H,3-5H2,1-2H3;1-2H3;1-2H3/b;;7-6+;;
InChIKeyNPWJKYPJIKGLAM-PSVGFJGRSA-N
MW519.81 g/mol
LogP8.63
Rot. Bonds12

About butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one

butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one (PubChem CID 143360747) has the molecular formula C32H57NO4 and a molecular weight of 519.81 g/mol. Its IUPAC name is butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one.

Molecular Properties

Compound Namebutane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one
PubChem CID143360747
Molecular FormulaC32H57NO4
Molecular Weight519.81 g/mol
Exact Mass519.43
IUPAC Namebutane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one
SMILESCC.CC(=O)C(C)=O.CCC(C)CC(C)=O.CCCC/C=N/C.CCCCC(C(C)=O)c1ccccc1
InChIInChI=1S/C13H18O.C7H14O.C6H13N.C4H6O2.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-4-6(2)5-7(3)8;1-3-4-5-6-7-2;1-3(5)4(2)6;1-2/h5-9,13H,3-4,10H2,1-2H3;6H,4-5H2,1-3H3;6H,3-5H2,1-2H3;1-2H3;1-2H3/b;;7-6+;;
InChIKeyNPWJKYPJIKGLAM-PSVGFJGRSA-N
XLogP8.63
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;pentan-2-one;3-phenylheptan-2-one
CID 143360194
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
butan-2-one;N-methyl-2-phenylhexanamide
CID 143353676
ethane;pentan-2-one;2-phenylhexanamide
CID 143363215
3-[4-(bromomethyl)phenyl]octan-2-one
CID 22896589
propan-2-yl 2-phenylheptanoate
CID 11075819
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
2-phenylheptanamide
CID 67221214
diphenylmethanone;3-methylheptane
CID 174880774
1,2-diphenylpentane-1,4-dione
CID 13184730
2-(3-phenylheptan-2-ylidene)propanedinitrile
CID 101138980
3-phenylheptanamide
CID 91447364

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one?
The IUPAC name of butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one (CID 143360747) is butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one.
What is the SMILES notation for butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one?
The canonical SMILES for butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one is CC.CC(=O)C(C)=O.CCC(C)CC(C)=O.CCCC/C=N/C.CCCCC(C(C)=O)c1ccccc1.
What is the InChIKey of butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one?
The InChIKey is NPWJKYPJIKGLAM-PSVGFJGRSA-N. The full InChI is InChI=1S/C13H18O.C7H14O.C6H13N.C4H6O2.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-4-6(2)5-7(3)8;1-3-4-5-6-7-2;1-3(5)4(2)6;1-2/h5-9,13H,3-4,10H2,1-2H3;6H,4-5H2,1-3H3;6H,3-5H2,1-2H3;1-2H3;1-2H3/b;;7-6+;;.
What are the key properties of butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one?
butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one has a molecular weight of 519.81 g/mol, XLogP of 8.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one is sourced from PubChem (CID 143360747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).