(E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide

C14H27NO4 — CID 11129475

IUPAC(E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide
SMILESCN(C)C(=O)CC[C@@](C)(/C=C/CC(CO)CO)CO
InChIInChI=1S/C14H27NO4/c1-14(11-18,8-6-13(19)15(2)3)7-4-5-12(9-16)10-17/h4,7,12,16-18H,5-6,8-11H2,1-3H3/b7-4+/t14-/m1/s1
InChIKeyLPHXWQKYQAPEKS-BTKRWWFXSA-N
MW273.37 g/mol
LogP0.40
Rot. Bonds9

About (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide

(E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide (PubChem CID 11129475) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide.

Molecular Properties

Compound Name(E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide
PubChem CID11129475
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name(E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide
SMILESCN(C)C(=O)CC[C@@](C)(/C=C/CC(CO)CO)CO
InChIInChI=1S/C14H27NO4/c1-14(11-18,8-6-13(19)15(2)3)7-4-5-12(9-16)10-17/h4,7,12,16-18H,5-6,8-11H2,1-3H3/b7-4+/t14-/m1/s1
InChIKeyLPHXWQKYQAPEKS-BTKRWWFXSA-N
XLogP0.40
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)-N,N-dimethylpent-4-enamide
CID 56957285

Frequently Asked Questions

What is the IUPAC name of (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide?
The IUPAC name of (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide (CID 11129475) is (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide.
What is the SMILES notation for (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide?
The canonical SMILES for (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide is CN(C)C(=O)CC[C@@](C)(/C=C/CC(CO)CO)CO.
What is the InChIKey of (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide?
The InChIKey is LPHXWQKYQAPEKS-BTKRWWFXSA-N. The full InChI is InChI=1S/C14H27NO4/c1-14(11-18,8-6-13(19)15(2)3)7-4-5-12(9-16)10-17/h4,7,12,16-18H,5-6,8-11H2,1-3H3/b7-4+/t14-/m1/s1.
What are the key properties of (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide?
(E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide has a molecular weight of 273.37 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-9-hydroxy-4,8-bis(hydroxymethyl)-N,N,4-trimethylnon-5-enamide is sourced from PubChem (CID 11129475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).