pentyl 7-amino-3-formyloxyheptanoate

C13H25NO4 — CID 158184201

IUPACpentyl 7-amino-3-formyloxyheptanoate
SMILESCCCCCOC(=O)CC(CCCCN)OC=O
InChIInChI=1S/C13H25NO4/c1-2-3-6-9-17-13(16)10-12(18-11-15)7-4-5-8-14/h11-12H,2-10,14H2,1H3
InChIKeyHNYNZAOURMYVRO-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.78
Rot. Bonds12

About pentyl 7-amino-3-formyloxyheptanoate

pentyl 7-amino-3-formyloxyheptanoate (PubChem CID 158184201) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is pentyl 7-amino-3-formyloxyheptanoate.

Molecular Properties

Compound Namepentyl 7-amino-3-formyloxyheptanoate
PubChem CID158184201
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namepentyl 7-amino-3-formyloxyheptanoate
SMILESCCCCCOC(=O)CC(CCCCN)OC=O
InChIInChI=1S/C13H25NO4/c1-2-3-6-9-17-13(16)10-12(18-11-15)7-4-5-8-14/h11-12H,2-10,14H2,1H3
InChIKeyHNYNZAOURMYVRO-UHFFFAOYSA-N
XLogP1.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecan-8-yl formate
CID 171797323
hexatriacontan-18-yl formate
CID 144696165
hexyl 6,11-diaminoundecanoate
CID 175415498
heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
CID 142497720
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
heptyl 4-amino-3-methoxybutanoate
CID 103158108
4-aminobutyl decanoate
CID 57039982
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011

Frequently Asked Questions

What is the IUPAC name of pentyl 7-amino-3-formyloxyheptanoate?
The IUPAC name of pentyl 7-amino-3-formyloxyheptanoate (CID 158184201) is pentyl 7-amino-3-formyloxyheptanoate.
What is the SMILES notation for pentyl 7-amino-3-formyloxyheptanoate?
The canonical SMILES for pentyl 7-amino-3-formyloxyheptanoate is CCCCCOC(=O)CC(CCCCN)OC=O.
What is the InChIKey of pentyl 7-amino-3-formyloxyheptanoate?
The InChIKey is HNYNZAOURMYVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-2-3-6-9-17-13(16)10-12(18-11-15)7-4-5-8-14/h11-12H,2-10,14H2,1H3.
What are the key properties of pentyl 7-amino-3-formyloxyheptanoate?
pentyl 7-amino-3-formyloxyheptanoate has a molecular weight of 259.35 g/mol, XLogP of 1.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 7-amino-3-formyloxyheptanoate is sourced from PubChem (CID 158184201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).