nonacosyl (Z)-3-aminobut-2-enoate

C33H65NO2 — CID 101276443

IUPACnonacosyl (Z)-3-aminobut-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C(/C)N
InChIInChI=1S/C33H65NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-33(35)31-32(2)34/h31H,3-30,34H2,1-2H3/b32-31-
InChIKeyBSCAQGCCMQVDNF-MVJHLKBCSA-N
MW507.89 g/mol
LogP10.94
Rot. Bonds29

About nonacosyl (Z)-3-aminobut-2-enoate

nonacosyl (Z)-3-aminobut-2-enoate (PubChem CID 101276443) has the molecular formula C33H65NO2 and a molecular weight of 507.89 g/mol. Its IUPAC name is nonacosyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Namenonacosyl (Z)-3-aminobut-2-enoate
PubChem CID101276443
Molecular FormulaC33H65NO2
Molecular Weight507.89 g/mol
Exact Mass507.50
IUPAC Namenonacosyl (Z)-3-aminobut-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C(/C)N
InChIInChI=1S/C33H65NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-33(35)31-32(2)34/h31H,3-30,34H2,1-2H3/b32-31-
InChIKeyBSCAQGCCMQVDNF-MVJHLKBCSA-N
XLogP10.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 510.94
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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Related Compounds

decyl (Z)-3-aminobut-2-enoate
CID 86741101
2-heptoxyethyl 3-aminobut-2-enoate
CID 71409461
3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
CID 141001052
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
octyl 3,3-dibromoprop-2-enoate
CID 15001320
octyl 3,3-dichloroprop-2-enoate
CID 15001319
dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558712
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of nonacosyl (Z)-3-aminobut-2-enoate?
The IUPAC name of nonacosyl (Z)-3-aminobut-2-enoate (CID 101276443) is nonacosyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for nonacosyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for nonacosyl (Z)-3-aminobut-2-enoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C(/C)N.
What is the InChIKey of nonacosyl (Z)-3-aminobut-2-enoate?
The InChIKey is BSCAQGCCMQVDNF-MVJHLKBCSA-N. The full InChI is InChI=1S/C33H65NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-33(35)31-32(2)34/h31H,3-30,34H2,1-2H3/b32-31-.
What are the key properties of nonacosyl (Z)-3-aminobut-2-enoate?
nonacosyl (Z)-3-aminobut-2-enoate has a molecular weight of 507.89 g/mol, XLogP of 10.94, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 101276443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).