butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal

C60H116O10 — CID 161033145

IUPACbutanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal
SMILESCC(=O)CCCC=O.CCC/C(C)=C/CCC(C)=O.CCC/C=C(\C)CCC(C)=O.CCCC.CCCC(C)C(O)CCC(C)=O.CCCC(O)C(C)CCC(C)=O.CCCC=O.CCCCC(C)=O
InChIInChI=1S/2C10H20O2.2C10H18O.C6H10O2.C6H12O.C4H8O.C4H10/c1-4-5-10(12)8(2)6-7-9(3)11;1-4-5-8(2)10(12)7-6-9(3)11;1-4-6-9(2)7-5-8-10(3)11;1-4-5-6-9(2)7-8-10(3)11;1-6(8)4-2-3-5-7;1-3-4-5-6(2)7;1-2-3-4-5;1-3-4-2/h2*8,10,12H,4-7H2,1-3H3;7H,4-6,8H2,1-3H3;6H,4-5,7-8H2,1-3H3;5H,2-4H2,1H3;3-5H2,1-2H3;4H,2-3H2,1H3;3-4H2,1-2H3/b;;9-7+;9-6+;;;;
InChIKeyTZWVLBXIYWOECO-LFXKSXBBSA-N
MW997.58 g/mol
LogP16.01
Rot. Bonds32

About butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal

butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal (PubChem CID 161033145) has the molecular formula C60H116O10 and a molecular weight of 997.58 g/mol. Its IUPAC name is butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal.

Molecular Properties

Compound Namebutanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal
PubChem CID161033145
Molecular FormulaC60H116O10
Molecular Weight997.58 g/mol
Exact Mass996.86
IUPAC Namebutanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal
SMILESCC(=O)CCCC=O.CCC/C(C)=C/CCC(C)=O.CCC/C=C(\C)CCC(C)=O.CCCC.CCCC(C)C(O)CCC(C)=O.CCCC(O)C(C)CCC(C)=O.CCCC=O.CCCCC(C)=O
InChIInChI=1S/2C10H20O2.2C10H18O.C6H10O2.C6H12O.C4H8O.C4H10/c1-4-5-10(12)8(2)6-7-9(3)11;1-4-5-8(2)10(12)7-6-9(3)11;1-4-6-9(2)7-5-8-10(3)11;1-4-5-6-9(2)7-8-10(3)11;1-6(8)4-2-3-5-7;1-3-4-5-6(2)7;1-2-3-4-5;1-3-4-2/h2*8,10,12H,4-7H2,1-3H3;7H,4-6,8H2,1-3H3;6H,4-5,7-8H2,1-3H3;5H,2-4H2,1H3;3-5H2,1-2H3;4H,2-3H2,1H3;3-4H2,1-2H3/b;;9-7+;9-6+;;;;
InChIKeyTZWVLBXIYWOECO-LFXKSXBBSA-N
XLogP16.01
TPSA177.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.58
LogP ≤ 516.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal?
The IUPAC name of butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal (CID 161033145) is butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal.
What is the SMILES notation for butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal?
The canonical SMILES for butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal is CC(=O)CCCC=O.CCC/C(C)=C/CCC(C)=O.CCC/C=C(\C)CCC(C)=O.CCCC.CCCC(C)C(O)CCC(C)=O.CCCC(O)C(C)CCC(C)=O.CCCC=O.CCCCC(C)=O.
What is the InChIKey of butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal?
The InChIKey is TZWVLBXIYWOECO-LFXKSXBBSA-N. The full InChI is InChI=1S/2C10H20O2.2C10H18O.C6H10O2.C6H12O.C4H8O.C4H10/c1-4-5-10(12)8(2)6-7-9(3)11;1-4-5-8(2)10(12)7-6-9(3)11;1-4-6-9(2)7-5-8-10(3)11;1-4-5-6-9(2)7-8-10(3)11;1-6(8)4-2-3-5-7;1-3-4-5-6(2)7;1-2-3-4-5;1-3-4-2/h2*8,10,12H,4-7H2,1-3H3;7H,4-6,8H2,1-3H3;6H,4-5,7-8H2,1-3H3;5H,2-4H2,1H3;3-5H2,1-2H3;4H,2-3H2,1H3;3-4H2,1-2H3/b;;9-7+;9-6+;;;;.
What are the key properties of butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal?
butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal has a molecular weight of 997.58 g/mol, XLogP of 16.01, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal is sourced from PubChem (CID 161033145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).