heptyl 4-amino-3-methoxybutanoate

C12H25NO3 — CID 103158108

IUPACheptyl 4-amino-3-methoxybutanoate
SMILESCCCCCCCOC(=O)CC(CN)OC
InChIInChI=1S/C12H25NO3/c1-3-4-5-6-7-8-16-12(14)9-11(10-13)15-2/h11H,3-10,13H2,1-2H3
InChIKeyPTBLUEOMVOBMQV-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.86
Rot. Bonds10

About heptyl 4-amino-3-methoxybutanoate

heptyl 4-amino-3-methoxybutanoate (PubChem CID 103158108) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is heptyl 4-amino-3-methoxybutanoate.

Molecular Properties

Compound Nameheptyl 4-amino-3-methoxybutanoate
PubChem CID103158108
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nameheptyl 4-amino-3-methoxybutanoate
SMILESCCCCCCCOC(=O)CC(CN)OC
InChIInChI=1S/C12H25NO3/c1-3-4-5-6-7-8-16-12(14)9-11(10-13)15-2/h11H,3-10,13H2,1-2H3
InChIKeyPTBLUEOMVOBMQV-UHFFFAOYSA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-methylbutanoate
CID 5463914
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112

Frequently Asked Questions

What is the IUPAC name of heptyl 4-amino-3-methoxybutanoate?
The IUPAC name of heptyl 4-amino-3-methoxybutanoate (CID 103158108) is heptyl 4-amino-3-methoxybutanoate.
What is the SMILES notation for heptyl 4-amino-3-methoxybutanoate?
The canonical SMILES for heptyl 4-amino-3-methoxybutanoate is CCCCCCCOC(=O)CC(CN)OC.
What is the InChIKey of heptyl 4-amino-3-methoxybutanoate?
The InChIKey is PTBLUEOMVOBMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-3-4-5-6-7-8-16-12(14)9-11(10-13)15-2/h11H,3-10,13H2,1-2H3.
What are the key properties of heptyl 4-amino-3-methoxybutanoate?
heptyl 4-amino-3-methoxybutanoate has a molecular weight of 231.34 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-amino-3-methoxybutanoate is sourced from PubChem (CID 103158108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).