3-aminopropyl 2-butylhept-2-enoate

C14H27NO2 — CID 175344994

IUPAC3-aminopropyl 2-butylhept-2-enoate
SMILESCCCCC=C(CCCC)C(=O)OCCCN
InChIInChI=1S/C14H27NO2/c1-3-5-7-10-13(9-6-4-2)14(16)17-12-8-11-15/h10H,3-9,11-12,15H2,1-2H3
InChIKeyFHKGQYLFDDWWQV-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.19
Rot. Bonds10

About 3-aminopropyl 2-butylhept-2-enoate

3-aminopropyl 2-butylhept-2-enoate (PubChem CID 175344994) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 3-aminopropyl 2-butylhept-2-enoate.

Molecular Properties

Compound Name3-aminopropyl 2-butylhept-2-enoate
PubChem CID175344994
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name3-aminopropyl 2-butylhept-2-enoate
SMILESCCCCC=C(CCCC)C(=O)OCCCN
InChIInChI=1S/C14H27NO2/c1-3-5-7-10-13(9-6-4-2)14(16)17-12-8-11-15/h10H,3-9,11-12,15H2,1-2H3
InChIKeyFHKGQYLFDDWWQV-UHFFFAOYSA-N
XLogP3.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2-butylhept-2-enoate?
The IUPAC name of 3-aminopropyl 2-butylhept-2-enoate (CID 175344994) is 3-aminopropyl 2-butylhept-2-enoate.
What is the SMILES notation for 3-aminopropyl 2-butylhept-2-enoate?
The canonical SMILES for 3-aminopropyl 2-butylhept-2-enoate is CCCCC=C(CCCC)C(=O)OCCCN.
What is the InChIKey of 3-aminopropyl 2-butylhept-2-enoate?
The InChIKey is FHKGQYLFDDWWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-3-5-7-10-13(9-6-4-2)14(16)17-12-8-11-15/h10H,3-9,11-12,15H2,1-2H3.
What are the key properties of 3-aminopropyl 2-butylhept-2-enoate?
3-aminopropyl 2-butylhept-2-enoate has a molecular weight of 241.37 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2-butylhept-2-enoate is sourced from PubChem (CID 175344994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).