3-(diethylamino)-5-methoxy-5-methylhexanoic acid

C12H25NO3 — CID 106676479

IUPAC3-(diethylamino)-5-methoxy-5-methylhexanoic acid
SMILESCCN(CC)C(CC(=O)O)CC(C)(C)OC
InChIInChI=1S/C12H25NO3/c1-6-13(7-2)10(8-11(14)15)9-12(3,4)16-5/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyWGKQZQTZJBDNNQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.99
Rot. Bonds8

About 3-(diethylamino)-5-methoxy-5-methylhexanoic acid

3-(diethylamino)-5-methoxy-5-methylhexanoic acid (PubChem CID 106676479) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(diethylamino)-5-methoxy-5-methylhexanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-5-methoxy-5-methylhexanoic acid
PubChem CID106676479
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name3-(diethylamino)-5-methoxy-5-methylhexanoic acid
SMILESCCN(CC)C(CC(=O)O)CC(C)(C)OC
InChIInChI=1S/C12H25NO3/c1-6-13(7-2)10(8-11(14)15)9-12(3,4)16-5/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyWGKQZQTZJBDNNQ-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(Dimethylamino)-2,2-dimethyloxan-4-yl]acetic acid
CID 64526208
3-(Azepan-1-yl)-5-methoxy-3,5-dimethylhexanoic acid
CID 64526350
3-(Diethylamino)-5-methoxy-3,5-dimethylhexanoic acid
CID 64526421
2-[4-(Diethylamino)-2,2-dimethyloxan-4-yl]acetic acid
CID 64526617
5-Methoxy-3,5-dimethyl-3-pyrrolidin-1-ylhexanoic acid
CID 64527363
5-Methoxy-3,5-dimethyl-3-piperidin-1-ylhexanoic acid
CID 64527800
2-(2,2-Dimethyl-4-pyrrolidin-1-yloxan-4-yl)acetic acid
CID 64528144
2-[4-(Diethylamino)-2-methyloxan-4-yl]acetic acid
CID 64528369
3-(Dimethylamino)-5-methoxy-3,5-dimethylhexanoic acid
CID 64528750
Ethyl 3-(diethylamino)-5-methoxy-3,5-dimethylhexanoate
CID 64541392
5-Methoxy-3,5-dimethyl-3-(propylamino)hexanoic acid
CID 65233580
3-(Ethylamino)-5-methoxy-3,5-dimethylhexanoic acid
CID 65233922

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-5-methoxy-5-methylhexanoic acid?
The IUPAC name of 3-(diethylamino)-5-methoxy-5-methylhexanoic acid (CID 106676479) is 3-(diethylamino)-5-methoxy-5-methylhexanoic acid.
What is the SMILES notation for 3-(diethylamino)-5-methoxy-5-methylhexanoic acid?
The canonical SMILES for 3-(diethylamino)-5-methoxy-5-methylhexanoic acid is CCN(CC)C(CC(=O)O)CC(C)(C)OC.
What is the InChIKey of 3-(diethylamino)-5-methoxy-5-methylhexanoic acid?
The InChIKey is WGKQZQTZJBDNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-6-13(7-2)10(8-11(14)15)9-12(3,4)16-5/h10H,6-9H2,1-5H3,(H,14,15).
What are the key properties of 3-(diethylamino)-5-methoxy-5-methylhexanoic acid?
3-(diethylamino)-5-methoxy-5-methylhexanoic acid has a molecular weight of 231.34 g/mol, XLogP of 1.99, 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-5-methylhexanoic acid is sourced from PubChem (CID 106676479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).