(E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one

C16H31NO — CID 58143608

IUPAC(E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one
SMILESC/C(=C\[C@@H](CC(C)C)C(=O)C(C)C)CNC(C)C
InChIInChI=1S/C16H31NO/c1-11(2)8-15(16(18)12(3)4)9-14(7)10-17-13(5)6/h9,11-13,15,17H,8,10H2,1-7H3/b14-9+/t15-/m1/s1
InChIKeyGPLDFPWAOYIFMS-AAWPKVBNSA-N
MW253.43 g/mol
LogP3.82
Rot. Bonds8

About (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one

(E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one (PubChem CID 58143608) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one.

Molecular Properties

Compound Name(E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one
PubChem CID58143608
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name(E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one
SMILESC/C(=C\[C@@H](CC(C)C)C(=O)C(C)C)CNC(C)C
InChIInChI=1S/C16H31NO/c1-11(2)8-15(16(18)12(3)4)9-14(7)10-17-13(5)6/h9,11-13,15,17H,8,10H2,1-7H3/b14-9+/t15-/m1/s1
InChIKeyGPLDFPWAOYIFMS-AAWPKVBNSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.82
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 (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one?
The IUPAC name of (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one (CID 58143608) is (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one.
What is the SMILES notation for (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one?
The canonical SMILES for (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one is C/C(=C\[C@@H](CC(C)C)C(=O)C(C)C)CNC(C)C.
What is the InChIKey of (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one?
The InChIKey is GPLDFPWAOYIFMS-AAWPKVBNSA-N. The full InChI is InChI=1S/C16H31NO/c1-11(2)8-15(16(18)12(3)4)9-14(7)10-17-13(5)6/h9,11-13,15,17H,8,10H2,1-7H3/b14-9+/t15-/m1/s1.
What are the key properties of (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one?
(E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one has a molecular weight of 253.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-2,6-dimethyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-5-en-3-one is sourced from PubChem (CID 58143608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).