hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one

C74H26O — CID 161010051

IUPAChexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)CCCC(C)(C)c1ccccc1
InChIInChI=1S/C60H6.C14H20O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(15)8-7-11-14(2,3)13-9-5-4-6-10-13/h1-2H3;4-6,9-10H,7-8,11H2,1-3H3
InChIKeyTXAAPBLMPTWJLF-UHFFFAOYSA-N
MW931.02 g/mol
LogP4.85
Rot. Bonds5

About hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one

hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one (PubChem CID 161010051) has the molecular formula C74H26O and a molecular weight of 931.02 g/mol. Its IUPAC name is hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one.

Molecular Properties

Compound Namehexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one
PubChem CID161010051
Molecular FormulaC74H26O
Molecular Weight931.02 g/mol
Exact Mass930.20
IUPAC Namehexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)CCCC(C)(C)c1ccccc1
InChIInChI=1S/C60H6.C14H20O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(15)8-7-11-14(2,3)13-9-5-4-6-10-13/h1-2H3;4-6,9-10H,7-8,11H2,1-3H3
InChIKeyTXAAPBLMPTWJLF-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500931.02
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one with MolForge

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

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Related Compounds

6-(4-hydroxyphenyl)-6-methylheptan-2-one
CID 19865043
6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 148726811
4-methyl-4-phenylpentaneperoxoic acid
CID 54384319
5-(dimethylamino)-5-phenylhexan-2-one
CID 140945265
5-(4-bromophenyl)-5-methylhexan-2-one
CID 153037785
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008
6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one
CID 578832
N,7-dimethyl-3-methylidene-7-phenyloctan-1-amine;propane
CID 142053880
5-phenylpentan-2-one
CID 16701
tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160644486
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939

Frequently Asked Questions

What is the IUPAC name of hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one?
The IUPAC name of hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one (CID 161010051) is hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one.
What is the SMILES notation for hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one?
The canonical SMILES for hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)CCCC(C)(C)c1ccccc1.
What is the InChIKey of hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one?
The InChIKey is TXAAPBLMPTWJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H6.C14H20O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(15)8-7-11-14(2,3)13-9-5-4-6-10-13/h1-2H3;4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one?
hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one has a molecular weight of 931.02 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one is sourced from PubChem (CID 161010051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).