hept-6-yn-2-one;methane;toluene

C30H42O — CID 159521930

IUPAChept-6-yn-2-one;methane;toluene
SMILESC.C.C#CCCCC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C7H10O.3C7H8.2CH4/c1-3-4-5-6-7(2)8;3*1-7-5-3-2-4-6-7;;/h1H,4-6H2,2H3;3*2-6H,1H3;2*1H4
InChIKeyMBXIGJTZUIGQPH-UHFFFAOYSA-N
MW418.67 g/mol
LogP8.64
Rot. Bonds3

About hept-6-yn-2-one;methane;toluene

hept-6-yn-2-one;methane;toluene (PubChem CID 159521930) has the molecular formula C30H42O and a molecular weight of 418.67 g/mol. Its IUPAC name is hept-6-yn-2-one;methane;toluene.

Molecular Properties

Compound Namehept-6-yn-2-one;methane;toluene
PubChem CID159521930
Molecular FormulaC30H42O
Molecular Weight418.67 g/mol
Exact Mass418.32
IUPAC Namehept-6-yn-2-one;methane;toluene
SMILESC.C.C#CCCCC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C7H10O.3C7H8.2CH4/c1-3-4-5-6-7(2)8;3*1-7-5-3-2-4-6-7;;/h1H,4-6H2,2H3;3*2-6H,1H3;2*1H4
InChIKeyMBXIGJTZUIGQPH-UHFFFAOYSA-N
XLogP8.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dibenzylidenecyclohexanone
CID 1550330
1,5-Diphenyl-1,4-pentadiyn-3-one
CID 152118
1-Phenyl-1-hexyn-3-one
CID 197925
2,6-Bis(benzylidene)cyclohexanone
CID 95336
(2Z,6Z)-2,6-dibenzylidenecyclohexanone
CID 1550329
2,6-Bis-(3-phenyl-allylidene)-cyclohexanone
CID 5714140
(2E,6E)-2,6-bis(4-methylbenzylidene)cyclohexanone
CID 5387357
(2E,6E)-2-benzylidene-6-(4-methylbenzylidene)cyclohexanone
CID 6017638
1-Octyn-3-one, 1-phenyl-
CID 305915
2,6-Bis(3-phenyl-2-propen-1-ylidene)cyclohexanone
CID 263068
2,6-Dibenzylidene-4-methylcyclohexanone
CID 1799215
6-Phenyl-hex-5-yn-2-one
CID 13180987

Frequently Asked Questions

What is the IUPAC name of hept-6-yn-2-one;methane;toluene?
The IUPAC name of hept-6-yn-2-one;methane;toluene (CID 159521930) is hept-6-yn-2-one;methane;toluene.
What is the SMILES notation for hept-6-yn-2-one;methane;toluene?
The canonical SMILES for hept-6-yn-2-one;methane;toluene is C.C.C#CCCCC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of hept-6-yn-2-one;methane;toluene?
The InChIKey is MBXIGJTZUIGQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O.3C7H8.2CH4/c1-3-4-5-6-7(2)8;3*1-7-5-3-2-4-6-7;;/h1H,4-6H2,2H3;3*2-6H,1H3;2*1H4.
What are the key properties of hept-6-yn-2-one;methane;toluene?
hept-6-yn-2-one;methane;toluene has a molecular weight of 418.67 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-yn-2-one;methane;toluene is sourced from PubChem (CID 159521930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).