(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide

C12H21NO2 — CID 162410461

IUPAC(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide
SMILESC=CCNC(=O)/C=C/[C@@H](C)[C@H](O)C(C)C
InChIInChI=1S/C12H21NO2/c1-5-8-13-11(14)7-6-10(4)12(15)9(2)3/h5-7,9-10,12,15H,1,8H2,2-4H3,(H,13,14)/b7-6+/t10-,12-/m1/s1
InChIKeyIHROOLQUBUBDAH-PWBFPFQSSA-N
MW211.30 g/mol
LogP1.50
Rot. Bonds6

About (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide

(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide (PubChem CID 162410461) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide.

Molecular Properties

Compound Name(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide
PubChem CID162410461
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide
SMILESC=CCNC(=O)/C=C/[C@@H](C)[C@H](O)C(C)C
InChIInChI=1S/C12H21NO2/c1-5-8-13-11(14)7-6-10(4)12(15)9(2)3/h5-7,9-10,12,15H,1,8H2,2-4H3,(H,13,14)/b7-6+/t10-,12-/m1/s1
InChIKeyIHROOLQUBUBDAH-PWBFPFQSSA-N
XLogP1.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide?
The IUPAC name of (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide (CID 162410461) is (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide.
What is the SMILES notation for (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide?
The canonical SMILES for (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide is C=CCNC(=O)/C=C/[C@@H](C)[C@H](O)C(C)C.
What is the InChIKey of (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide?
The InChIKey is IHROOLQUBUBDAH-PWBFPFQSSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-8-13-11(14)7-6-10(4)12(15)9(2)3/h5-7,9-10,12,15H,1,8H2,2-4H3,(H,13,14)/b7-6+/t10-,12-/m1/s1.
What are the key properties of (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide?
(E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide has a molecular weight of 211.30 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-hydroxy-4,6-dimethyl-N-prop-2-enylhept-2-enamide is sourced from PubChem (CID 162410461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).