(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one

C19H37NO — CID 59409622

IUPAC(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
SMILESCC(C)=CCCCCCC[C@@](C)(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C19H37NO/c1-15(2)13-11-9-8-10-12-14-19(7,20-17(5)6)18(21)16(3)4/h13,16-17,20H,8-12,14H2,1-7H3/t19-/m1/s1
InChIKeyCUNABVIEVZWLOU-LJQANCHMSA-N
MW295.51 g/mol
LogP5.28
Rot. Bonds11

About (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one

(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one (PubChem CID 59409622) has the molecular formula C19H37NO and a molecular weight of 295.51 g/mol. Its IUPAC name is (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one.

Molecular Properties

Compound Name(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
PubChem CID59409622
Molecular FormulaC19H37NO
Molecular Weight295.51 g/mol
Exact Mass295.29
IUPAC Name(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
SMILESCC(C)=CCCCCCC[C@@](C)(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C19H37NO/c1-15(2)13-11-9-8-10-12-14-19(7,20-17(5)6)18(21)16(3)4/h13,16-17,20H,8-12,14H2,1-7H3/t19-/m1/s1
InChIKeyCUNABVIEVZWLOU-LJQANCHMSA-N
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.51
LogP ≤ 55.28
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 (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one?
The IUPAC name of (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one (CID 59409622) is (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one.
What is the SMILES notation for (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one?
The canonical SMILES for (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one is CC(C)=CCCCCCC[C@@](C)(NC(C)C)C(=O)C(C)C.
What is the InChIKey of (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one?
The InChIKey is CUNABVIEVZWLOU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H37NO/c1-15(2)13-11-9-8-10-12-14-19(7,20-17(5)6)18(21)16(3)4/h13,16-17,20H,8-12,14H2,1-7H3/t19-/m1/s1.
What are the key properties of (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one?
(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one has a molecular weight of 295.51 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one is sourced from PubChem (CID 59409622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).