2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one

C22H41NO — CID 59409623

IUPAC2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one
SMILESCC(C)=CCCCC(CCCC=C(C)C)(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C22H41NO/c1-17(2)13-9-11-15-22(23-20(7)8,21(24)19(5)6)16-12-10-14-18(3)4/h13-14,19-20,23H,9-12,15-16H2,1-8H3
InChIKeyNKQAHYVEAWXWHA-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.22
Rot. Bonds12

About 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one

2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one (PubChem CID 59409623) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one.

Molecular Properties

Compound Name2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one
PubChem CID59409623
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one
SMILESCC(C)=CCCCC(CCCC=C(C)C)(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C22H41NO/c1-17(2)13-9-11-15-22(23-20(7)8,21(24)19(5)6)16-12-10-14-18(3)4/h13-14,19-20,23H,9-12,15-16H2,1-8H3
InChIKeyNKQAHYVEAWXWHA-UHFFFAOYSA-N
XLogP6.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one?
The IUPAC name of 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one (CID 59409623) is 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one.
What is the SMILES notation for 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one?
The canonical SMILES for 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one is CC(C)=CCCCC(CCCC=C(C)C)(NC(C)C)C(=O)C(C)C.
What is the InChIKey of 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one?
The InChIKey is NKQAHYVEAWXWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-17(2)13-9-11-15-22(23-20(7)8,21(24)19(5)6)16-12-10-14-18(3)4/h13-14,19-20,23H,9-12,15-16H2,1-8H3.
What are the key properties of 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one?
2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one has a molecular weight of 335.58 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one is sourced from PubChem (CID 59409623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).