(3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one

C14H29NO2 — CID 160839342

IUPAC(3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one
SMILESCC(C)C[C@@H](C)C(=O)COCCCCCCN
InChIInChI=1S/C14H29NO2/c1-12(2)10-13(3)14(16)11-17-9-7-5-4-6-8-15/h12-13H,4-11,15H2,1-3H3/t13-/m1/s1
InChIKeySHVAPGQHQBNYRY-CYBMUJFWSA-N
MW243.39 g/mol
LogP2.77
Rot. Bonds11

About (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one

(3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one (PubChem CID 160839342) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one
PubChem CID160839342
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one
SMILESCC(C)C[C@@H](C)C(=O)COCCCCCCN
InChIInChI=1S/C14H29NO2/c1-12(2)10-13(3)14(16)11-17-9-7-5-4-6-8-15/h12-13H,4-11,15H2,1-3H3/t13-/m1/s1
InChIKeySHVAPGQHQBNYRY-CYBMUJFWSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one?
The IUPAC name of (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one (CID 160839342) is (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one.
What is the SMILES notation for (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one?
The canonical SMILES for (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one is CC(C)C[C@@H](C)C(=O)COCCCCCCN.
What is the InChIKey of (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one?
The InChIKey is SHVAPGQHQBNYRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H29NO2/c1-12(2)10-13(3)14(16)11-17-9-7-5-4-6-8-15/h12-13H,4-11,15H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one?
(3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one has a molecular weight of 243.39 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one is sourced from PubChem (CID 160839342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).