butyl 7-aminoheptanoate

C11H23NO2 — CID 20502898

IUPACbutyl 7-aminoheptanoate
SMILESCCCCOC(=O)CCCCCCN
InChIInChI=1S/C11H23NO2/c1-2-3-10-14-11(13)8-6-4-5-7-9-12/h2-10,12H2,1H3
InChIKeyFDMSFJJPLJBLCZ-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.24
Rot. Bonds9

About butyl 7-aminoheptanoate

butyl 7-aminoheptanoate (PubChem CID 20502898) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is butyl 7-aminoheptanoate.

Molecular Properties

Compound Namebutyl 7-aminoheptanoate
PubChem CID20502898
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namebutyl 7-aminoheptanoate
SMILESCCCCOC(=O)CCCCCCN
InChIInChI=1S/C11H23NO2/c1-2-3-10-14-11(13)8-6-4-5-7-9-12/h2-10,12H2,1H3
InChIKeyFDMSFJJPLJBLCZ-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.24
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

pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
dodecyl 4-aminobutanoate
CID 71385737
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277

Frequently Asked Questions

What is the IUPAC name of butyl 7-aminoheptanoate?
The IUPAC name of butyl 7-aminoheptanoate (CID 20502898) is butyl 7-aminoheptanoate.
What is the SMILES notation for butyl 7-aminoheptanoate?
The canonical SMILES for butyl 7-aminoheptanoate is CCCCOC(=O)CCCCCCN.
What is the InChIKey of butyl 7-aminoheptanoate?
The InChIKey is FDMSFJJPLJBLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-2-3-10-14-11(13)8-6-4-5-7-9-12/h2-10,12H2,1H3.
What are the key properties of butyl 7-aminoheptanoate?
butyl 7-aminoheptanoate has a molecular weight of 201.31 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-aminoheptanoate is sourced from PubChem (CID 20502898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).