2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide

C31H63NO2 — CID 159236036

IUPAC2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)/C=C/C(C)C.CC(C)/C=C/C(C)C.CC(C)CC(=O)C(C)C.CC(C)NC(=O)C(C)C
InChIInChI=1S/C8H16O.2C8H16.C7H15NO/c1-6(2)5-8(9)7(3)4;2*1-7(2)5-6-8(3)4;1-5(2)7(9)8-6(3)4/h6-7H,5H2,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3,(H,8,9)/b;2*6-5+;
InChIKeyKTMDKQPUGYURQX-DUKIEZBSSA-N
MW481.85 g/mol
LogP9.13
Rot. Bonds9

About 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide

2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide (PubChem CID 159236036) has the molecular formula C31H63NO2 and a molecular weight of 481.85 g/mol. Its IUPAC name is 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide
PubChem CID159236036
Molecular FormulaC31H63NO2
Molecular Weight481.85 g/mol
Exact Mass481.49
IUPAC Name2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)/C=C/C(C)C.CC(C)/C=C/C(C)C.CC(C)CC(=O)C(C)C.CC(C)NC(=O)C(C)C
InChIInChI=1S/C8H16O.2C8H16.C7H15NO/c1-6(2)5-8(9)7(3)4;2*1-7(2)5-6-8(3)4;1-5(2)7(9)8-6(3)4/h6-7H,5H2,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3,(H,8,9)/b;2*6-5+;
InChIKeyKTMDKQPUGYURQX-DUKIEZBSSA-N
XLogP9.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.85
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide with MolForge

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Related Compounds

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CID 88909683
5-methyl-2-(3-methylbutyl)-N-propan-2-ylhexanamide
CID 135274634
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
2-methyl-N-(3-oxopentan-2-yl)propanamide
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CID 139213515
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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide (CID 159236036) is 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide is CC(C)/C=C/C(C)C.CC(C)/C=C/C(C)C.CC(C)CC(=O)C(C)C.CC(C)NC(=O)C(C)C.
What is the InChIKey of 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide?
The InChIKey is KTMDKQPUGYURQX-DUKIEZBSSA-N. The full InChI is InChI=1S/C8H16O.2C8H16.C7H15NO/c1-6(2)5-8(9)7(3)4;2*1-7(2)5-6-8(3)4;1-5(2)7(9)8-6(3)4/h6-7H,5H2,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3,(H,8,9)/b;2*6-5+;.
What are the key properties of 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide?
2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide has a molecular weight of 481.85 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 159236036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).