but-2-enoyl 8-aminooctanoate

C12H21NO3 — CID 174837236

IUPACbut-2-enoyl 8-aminooctanoate
SMILESCC=CC(=O)OC(=O)CCCCCCCN
InChIInChI=1S/C12H21NO3/c1-2-8-11(14)16-12(15)9-6-4-3-5-7-10-13/h2,8H,3-7,9-10,13H2,1H3
InChIKeyYICMRHBFWCABHV-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.93
Rot. Bonds8

About but-2-enoyl 8-aminooctanoate

but-2-enoyl 8-aminooctanoate (PubChem CID 174837236) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is but-2-enoyl 8-aminooctanoate.

Molecular Properties

Compound Namebut-2-enoyl 8-aminooctanoate
PubChem CID174837236
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namebut-2-enoyl 8-aminooctanoate
SMILESCC=CC(=O)OC(=O)CCCCCCCN
InChIInChI=1S/C12H21NO3/c1-2-8-11(14)16-12(15)9-6-4-3-5-7-10-13/h2,8H,3-7,9-10,13H2,1H3
InChIKeyYICMRHBFWCABHV-UHFFFAOYSA-N
XLogP1.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enoyl pentanoate
CID 57274282
9-aminononanoyl 12-aminododecanoate
CID 88667925
disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride
CID 174881927
dihexadecanoyl but-2-enedioate
CID 90876992
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
methyl 10-aminodecanoate
CID 10655700
ethoxycarbonyl 11-aminoundecanoate;hydrochloride
CID 174925199
methyl 11-aminoundecanoate;hydrochloride
CID 12720706
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
6-aminohexaneperoxoic acid
CID 22717715
amino 8-aminooctanoate
CID 87659694
12-aminododecaneperoxoic acid
CID 19931514

Frequently Asked Questions

What is the IUPAC name of but-2-enoyl 8-aminooctanoate?
The IUPAC name of but-2-enoyl 8-aminooctanoate (CID 174837236) is but-2-enoyl 8-aminooctanoate.
What is the SMILES notation for but-2-enoyl 8-aminooctanoate?
The canonical SMILES for but-2-enoyl 8-aminooctanoate is CC=CC(=O)OC(=O)CCCCCCCN.
What is the InChIKey of but-2-enoyl 8-aminooctanoate?
The InChIKey is YICMRHBFWCABHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-8-11(14)16-12(15)9-6-4-3-5-7-10-13/h2,8H,3-7,9-10,13H2,1H3.
What are the key properties of but-2-enoyl 8-aminooctanoate?
but-2-enoyl 8-aminooctanoate has a molecular weight of 227.30 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl 8-aminooctanoate is sourced from PubChem (CID 174837236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).