heptyl 2-aminopropanoate

C10H21NO2 — CID 14657662

IUPACheptyl 2-aminopropanoate
SMILESCCCCCCCOC(=O)C(C)N
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-7-8-13-10(12)9(2)11/h9H,3-8,11H2,1-2H3
InChIKeyDXDRDUVUCWFQBY-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.85
Rot. Bonds7

About heptyl 2-aminopropanoate

heptyl 2-aminopropanoate (PubChem CID 14657662) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is heptyl 2-aminopropanoate.

Molecular Properties

Compound Nameheptyl 2-aminopropanoate
PubChem CID14657662
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameheptyl 2-aminopropanoate
SMILESCCCCCCCOC(=O)C(C)N
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-7-8-13-10(12)9(2)11/h9H,3-8,11H2,1-2H3
InChIKeyDXDRDUVUCWFQBY-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.85
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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Related Compounds

heptadecyl (2S)-2-aminopropanoate
CID 122384608
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
dodecyl (2S)-2-aminopropanoate;oxalic acid
CID 88810980
2-hexoxyethyl 2-aminopropanoate;hydrochloride
CID 74957486
dodecyl 2-amino-3-methylbutanoate
CID 6453804
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
nonyl 2-chloropropanoate
CID 527519

Frequently Asked Questions

What is the IUPAC name of heptyl 2-aminopropanoate?
The IUPAC name of heptyl 2-aminopropanoate (CID 14657662) is heptyl 2-aminopropanoate.
What is the SMILES notation for heptyl 2-aminopropanoate?
The canonical SMILES for heptyl 2-aminopropanoate is CCCCCCCOC(=O)C(C)N.
What is the InChIKey of heptyl 2-aminopropanoate?
The InChIKey is DXDRDUVUCWFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-13-10(12)9(2)11/h9H,3-8,11H2,1-2H3.
What are the key properties of heptyl 2-aminopropanoate?
heptyl 2-aminopropanoate has a molecular weight of 187.28 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-aminopropanoate is sourced from PubChem (CID 14657662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).