3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid

C13H27NO3 — CID 64526421

IUPAC3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid
SMILESCCN(CC)C(C)(CC(=O)O)CC(C)(C)OC
InChIInChI=1S/C13H27NO3/c1-7-14(8-2)13(5,9-11(15)16)10-12(3,4)17-6/h7-10H2,1-6H3,(H,15,16)
InChIKeyDHWRHHOPCMSQBE-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.38
Rot. Bonds8

About 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid

3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid (PubChem CID 64526421) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid
PubChem CID64526421
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid
SMILESCCN(CC)C(C)(CC(=O)O)CC(C)(C)OC
InChIInChI=1S/C13H27NO3/c1-7-14(8-2)13(5,9-11(15)16)10-12(3,4)17-6/h7-10H2,1-6H3,(H,15,16)
InChIKeyDHWRHHOPCMSQBE-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid?
The IUPAC name of 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid (CID 64526421) is 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid?
The canonical SMILES for 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid is CCN(CC)C(C)(CC(=O)O)CC(C)(C)OC.
What is the InChIKey of 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid?
The InChIKey is DHWRHHOPCMSQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-7-14(8-2)13(5,9-11(15)16)10-12(3,4)17-6/h7-10H2,1-6H3,(H,15,16).
What are the key properties of 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid?
3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoic acid is sourced from PubChem (CID 64526421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).