[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide

C12H24INO4 — CID 138401878

IUPAC[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
SMILESCCCCCCC(=O)OC(C)C(=O)OCCN.I
InChIInChI=1S/C12H23NO4.HI/c1-3-4-5-6-7-11(14)17-10(2)12(15)16-9-8-13;/h10H,3-9,13H2,1-2H3;1H
InChIKeyVQFTUWXXVVXZPU-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.01
Rot. Bonds9

About [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide

[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide (PubChem CID 138401878) has the molecular formula C12H24INO4 and a molecular weight of 373.23 g/mol. Its IUPAC name is [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide.

Molecular Properties

Compound Name[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
PubChem CID138401878
Molecular FormulaC12H24INO4
Molecular Weight373.23 g/mol
Exact Mass373.08
IUPAC Name[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
SMILESCCCCCCC(=O)OC(C)C(=O)OCCN.I
InChIInChI=1S/C12H23NO4.HI/c1-3-4-5-6-7-11(14)17-10(2)12(15)16-9-8-13;/h10H,3-9,13H2,1-2H3;1H
InChIKeyVQFTUWXXVVXZPU-UHFFFAOYSA-N
XLogP2.01
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
CID 54208603
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
[1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate
CID 174631102
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
CID 172683559
CID 172683559
Sodium stearoyllactate
CID 87913841
1-aminoethyl decanoate
CID 87547112
2-aminoethyl (Z)-hexadec-9-enoate
CID 175168836
2-aminoethyl hexadec-9-enoate
CID 57126191
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide?
The IUPAC name of [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide (CID 138401878) is [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide.
What is the SMILES notation for [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide?
The canonical SMILES for [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide is CCCCCCC(=O)OC(C)C(=O)OCCN.I.
What is the InChIKey of [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide?
The InChIKey is VQFTUWXXVVXZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4.HI/c1-3-4-5-6-7-11(14)17-10(2)12(15)16-9-8-13;/h10H,3-9,13H2,1-2H3;1H.
What are the key properties of [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide?
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide has a molecular weight of 373.23 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide is sourced from PubChem (CID 138401878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).