3,3-dihydroxy-7-(2-methylpropylamino)heptanal

C11H23NO3 — CID 87926306

IUPAC3,3-dihydroxy-7-(2-methylpropylamino)heptanal
SMILESCC(C)CNCCCCC(O)(O)CC=O
InChIInChI=1S/C11H23NO3/c1-10(2)9-12-7-4-3-5-11(14,15)6-8-13/h8,10,12,14-15H,3-7,9H2,1-2H3
InChIKeySTCVAAIWLHBERB-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.67
Rot. Bonds9

About 3,3-dihydroxy-7-(2-methylpropylamino)heptanal

3,3-dihydroxy-7-(2-methylpropylamino)heptanal (PubChem CID 87926306) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 3,3-dihydroxy-7-(2-methylpropylamino)heptanal.

Molecular Properties

Compound Name3,3-dihydroxy-7-(2-methylpropylamino)heptanal
PubChem CID87926306
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name3,3-dihydroxy-7-(2-methylpropylamino)heptanal
SMILESCC(C)CNCCCCC(O)(O)CC=O
InChIInChI=1S/C11H23NO3/c1-10(2)9-12-7-4-3-5-11(14,15)6-8-13/h8,10,12,14-15H,3-7,9H2,1-2H3
InChIKeySTCVAAIWLHBERB-UHFFFAOYSA-N
XLogP0.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-7-(2-methylpropylamino)heptanal?
The IUPAC name of 3,3-dihydroxy-7-(2-methylpropylamino)heptanal (CID 87926306) is 3,3-dihydroxy-7-(2-methylpropylamino)heptanal.
What is the SMILES notation for 3,3-dihydroxy-7-(2-methylpropylamino)heptanal?
The canonical SMILES for 3,3-dihydroxy-7-(2-methylpropylamino)heptanal is CC(C)CNCCCCC(O)(O)CC=O.
What is the InChIKey of 3,3-dihydroxy-7-(2-methylpropylamino)heptanal?
The InChIKey is STCVAAIWLHBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-10(2)9-12-7-4-3-5-11(14,15)6-8-13/h8,10,12,14-15H,3-7,9H2,1-2H3.
What are the key properties of 3,3-dihydroxy-7-(2-methylpropylamino)heptanal?
3,3-dihydroxy-7-(2-methylpropylamino)heptanal has a molecular weight of 217.31 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-7-(2-methylpropylamino)heptanal is sourced from PubChem (CID 87926306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).