hept-5-ynyl 2-aminoacetate

C9H15NO2 — CID 118488806

IUPAChept-5-ynyl 2-aminoacetate
SMILESCC#CCCCCOC(=O)CN
InChIInChI=1S/C9H15NO2/c1-2-3-4-5-6-7-12-9(11)8-10/h4-8,10H2,1H3
InChIKeyPHRDHTVQTCVSJG-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.68
Rot. Bonds5

About hept-5-ynyl 2-aminoacetate

hept-5-ynyl 2-aminoacetate (PubChem CID 118488806) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is hept-5-ynyl 2-aminoacetate.

Molecular Properties

Compound Namehept-5-ynyl 2-aminoacetate
PubChem CID118488806
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namehept-5-ynyl 2-aminoacetate
SMILESCC#CCCCCOC(=O)CN
InChIInChI=1S/C9H15NO2/c1-2-3-4-5-6-7-12-9(11)8-10/h4-8,10H2,1H3
InChIKeyPHRDHTVQTCVSJG-UHFFFAOYSA-N
XLogP0.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodec-10-ynyl acetate
CID 13135130
[(E)-non-5-en-7-ynyl] pentadec-13-ynoate
CID 177475657
pent-3-ynyl propanoate
CID 131155733
undec-8-ynyl propanoate
CID 132532033
pentyl acetate;pentyl 2-aminoacetate
CID 178018293
3-hydroxypropyl 2-aminoacetate;hydrochloride
CID 174791685
undeca-2,9-diyne
CID 13351096
5-O-dodec-9-ynyl 1-O-propyl pentanedioate
CID 91708269
nonadec-10-enyl 2-aminoacetate
CID 90782859
sodium;dodecyl 2-aminoacetate;hydride;sulfuric acid
CID 175285202
acetic acid;oct-2-yne
CID 175336936
octadeca-4,16-diynoic acid
CID 169448081

Frequently Asked Questions

What is the IUPAC name of hept-5-ynyl 2-aminoacetate?
The IUPAC name of hept-5-ynyl 2-aminoacetate (CID 118488806) is hept-5-ynyl 2-aminoacetate.
What is the SMILES notation for hept-5-ynyl 2-aminoacetate?
The canonical SMILES for hept-5-ynyl 2-aminoacetate is CC#CCCCCOC(=O)CN.
What is the InChIKey of hept-5-ynyl 2-aminoacetate?
The InChIKey is PHRDHTVQTCVSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-4-5-6-7-12-9(11)8-10/h4-8,10H2,1H3.
What are the key properties of hept-5-ynyl 2-aminoacetate?
hept-5-ynyl 2-aminoacetate has a molecular weight of 169.22 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-5-ynyl 2-aminoacetate is sourced from PubChem (CID 118488806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).