2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C13H21NO5 — CID 6919255

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/C(CO)(CO)CO)C(=O)C1
InChIInChI=1S/C13H21NO5/c1-12(2)3-10(18)9(11(19)4-12)5-14-13(6-15,7-16)8-17/h5,9,15-17H,3-4,6-8H2,1-2H3/b14-5+
InChIKeyNAWYATKSRPAMOF-LHHJGKSTSA-N
MW271.31 g/mol
LogP-0.65
Rot. Bonds5

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 6919255) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID6919255
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/C(CO)(CO)CO)C(=O)C1
InChIInChI=1S/C13H21NO5/c1-12(2)3-10(18)9(11(19)4-12)5-14-13(6-15,7-16)8-17/h5,9,15-17H,3-4,6-8H2,1-2H3/b14-5+
InChIKeyNAWYATKSRPAMOF-LHHJGKSTSA-N
XLogP-0.65
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 6919255) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(/C=N/C(CO)(CO)CO)C(=O)C1.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NAWYATKSRPAMOF-LHHJGKSTSA-N. The full InChI is InChI=1S/C13H21NO5/c1-12(2)3-10(18)9(11(19)4-12)5-14-13(6-15,7-16)8-17/h5,9,15-17H,3-4,6-8H2,1-2H3/b14-5+.
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 271.31 g/mol, XLogP of -0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 6919255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).