methyl 2-aminoheptadecanoate

C18H37NO2 — CID 140839752

IUPACmethyl 2-aminoheptadecanoate
SMILESCCCCCCCCCCCCCCCC(N)C(=O)OC
InChIInChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-2/h17H,3-16,19H2,1-2H3
InChIKeyZWFPTYUNFKMSTG-UHFFFAOYSA-N
MW299.50 g/mol
LogP4.97
Rot. Bonds15

About methyl 2-aminoheptadecanoate

methyl 2-aminoheptadecanoate (PubChem CID 140839752) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is methyl 2-aminoheptadecanoate.

Molecular Properties

Compound Namemethyl 2-aminoheptadecanoate
PubChem CID140839752
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Namemethyl 2-aminoheptadecanoate
SMILESCCCCCCCCCCCCCCCC(N)C(=O)OC
InChIInChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-2/h17H,3-16,19H2,1-2H3
InChIKeyZWFPTYUNFKMSTG-UHFFFAOYSA-N
XLogP4.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 54.97
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

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methyl (Z)-2-aminohexadec-9-enoate
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methyl (Z)-2-aminooctadec-9-enoate
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methyl (2S)-2,6-diamino-7-oxoicosanoate
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CID 63039834
methyl (E)-2-aminododec-6-enoate
CID 175078394
amino 2-aminododecanoate
CID 174504612
methyl 2-aminopentanoate
CID 533890
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-aminoheptadecanoate?
The IUPAC name of methyl 2-aminoheptadecanoate (CID 140839752) is methyl 2-aminoheptadecanoate.
What is the SMILES notation for methyl 2-aminoheptadecanoate?
The canonical SMILES for methyl 2-aminoheptadecanoate is CCCCCCCCCCCCCCCC(N)C(=O)OC.
What is the InChIKey of methyl 2-aminoheptadecanoate?
The InChIKey is ZWFPTYUNFKMSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-2/h17H,3-16,19H2,1-2H3.
What are the key properties of methyl 2-aminoheptadecanoate?
methyl 2-aminoheptadecanoate has a molecular weight of 299.50 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminoheptadecanoate is sourced from PubChem (CID 140839752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).