2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one

C13H25NO — CID 130433911

IUPAC2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one
SMILESC=C(C)CCC(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C13H25NO/c1-9(2)7-8-12(14-11(5)6)13(15)10(3)4/h10-12,14H,1,7-8H2,2-6H3
InChIKeyQEAKCEMIVLGGNE-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.93
Rot. Bonds7

About 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one

2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one (PubChem CID 130433911) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one.

Molecular Properties

Compound Name2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one
PubChem CID130433911
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one
SMILESC=C(C)CCC(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C13H25NO/c1-9(2)7-8-12(14-11(5)6)13(15)10(3)4/h10-12,14H,1,7-8H2,2-6H3
InChIKeyQEAKCEMIVLGGNE-UHFFFAOYSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one?
The IUPAC name of 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one (CID 130433911) is 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one.
What is the SMILES notation for 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one?
The canonical SMILES for 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one is C=C(C)CCC(NC(C)C)C(=O)C(C)C.
What is the InChIKey of 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one?
The InChIKey is QEAKCEMIVLGGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-9(2)7-8-12(14-11(5)6)13(15)10(3)4/h10-12,14H,1,7-8H2,2-6H3.
What are the key properties of 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one?
2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one has a molecular weight of 211.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-(propan-2-ylamino)oct-7-en-3-one is sourced from PubChem (CID 130433911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).