pentyl 7-aminoheptanoate

C12H25NO2 — CID 61304511

IUPACpentyl 7-aminoheptanoate
SMILESCCCCCOC(=O)CCCCCCN
InChIInChI=1S/C12H25NO2/c1-2-3-8-11-15-12(14)9-6-4-5-7-10-13/h2-11,13H2,1H3
InChIKeyHTZUQOGWEIVVMR-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.63
Rot. Bonds10

About pentyl 7-aminoheptanoate

pentyl 7-aminoheptanoate (PubChem CID 61304511) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is pentyl 7-aminoheptanoate.

Molecular Properties

Compound Namepentyl 7-aminoheptanoate
PubChem CID61304511
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namepentyl 7-aminoheptanoate
SMILESCCCCCOC(=O)CCCCCCN
InChIInChI=1S/C12H25NO2/c1-2-3-8-11-15-12(14)9-6-4-5-7-10-13/h2-11,13H2,1H3
InChIKeyHTZUQOGWEIVVMR-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.63
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

4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
dodecyl 4-aminobutanoate
CID 71385737
butyl 7-aminoheptanoate
CID 20502898
pentyl 4-aminobutanoate
CID 14697328
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404

Frequently Asked Questions

What is the IUPAC name of pentyl 7-aminoheptanoate?
The IUPAC name of pentyl 7-aminoheptanoate (CID 61304511) is pentyl 7-aminoheptanoate.
What is the SMILES notation for pentyl 7-aminoheptanoate?
The canonical SMILES for pentyl 7-aminoheptanoate is CCCCCOC(=O)CCCCCCN.
What is the InChIKey of pentyl 7-aminoheptanoate?
The InChIKey is HTZUQOGWEIVVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-2-3-8-11-15-12(14)9-6-4-5-7-10-13/h2-11,13H2,1H3.
What are the key properties of pentyl 7-aminoheptanoate?
pentyl 7-aminoheptanoate has a molecular weight of 215.34 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 7-aminoheptanoate is sourced from PubChem (CID 61304511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).