3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid

C12H23NO4 — CID 170872491

IUPAC3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid
SMILESCC1(C)COC(CCCC(N)CC(=O)O)OC1
InChIInChI=1S/C12H23NO4/c1-12(2)7-16-11(17-8-12)5-3-4-9(13)6-10(14)15/h9,11H,3-8,13H2,1-2H3,(H,14,15)
InChIKeyHMXQTENPKBKNOA-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.36
Rot. Bonds6

About 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid

3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid (PubChem CID 170872491) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid.

Molecular Properties

Compound Name3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid
PubChem CID170872491
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid
SMILESCC1(C)COC(CCCC(N)CC(=O)O)OC1
InChIInChI=1S/C12H23NO4/c1-12(2)7-16-11(17-8-12)5-3-4-9(13)6-10(14)15/h9,11H,3-8,13H2,1-2H3,(H,14,15)
InChIKeyHMXQTENPKBKNOA-UHFFFAOYSA-N
XLogP1.36
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
CID 14588439
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
CID 24795716
3-aminononanoic acid
CID 2832746
(3R)-3,6-diaminohexanoic acid;3,6-diaminohexanoic acid
CID 87126167
5-amino-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-5-oxopentanoic acid
CID 74317300
3-amino-12-hydroxydodecanoic acid
CID 146253643
3-aminodocosanedioic acid
CID 57269564
3,7-diaminoheptanoic acid
CID 4695301
(2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid
CID 24795848
sodium;3-aminohenicosanoic acid;hydride
CID 175144455
(2S)-2-amino-5-(1,3-dioxan-2-yl)pentanoic acid
CID 10856576
1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane
CID 21275773

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid?
The IUPAC name of 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid (CID 170872491) is 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid.
What is the SMILES notation for 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid?
The canonical SMILES for 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid is CC1(C)COC(CCCC(N)CC(=O)O)OC1.
What is the InChIKey of 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid?
The InChIKey is HMXQTENPKBKNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2)7-16-11(17-8-12)5-3-4-9(13)6-10(14)15/h9,11H,3-8,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid?
3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid is sourced from PubChem (CID 170872491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).