ethyl 2-(heptyldiazenyl)propanoate

C12H24N2O2 — CID 54013440

IUPACethyl 2-(heptyldiazenyl)propanoate
SMILESCCCCCCC/N=N/C(C)C(=O)OCC
InChIInChI=1S/C12H24N2O2/c1-4-6-7-8-9-10-13-14-11(3)12(15)16-5-2/h11H,4-10H2,1-3H3/b14-13+
InChIKeyKTYYMSKGKDOWIB-BUHFOSPRSA-N
MW228.34 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-(heptyldiazenyl)propanoate

ethyl 2-(heptyldiazenyl)propanoate (PubChem CID 54013440) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 2-(heptyldiazenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(heptyldiazenyl)propanoate
PubChem CID54013440
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl 2-(heptyldiazenyl)propanoate
SMILESCCCCCCC/N=N/C(C)C(=O)OCC
InChIInChI=1S/C12H24N2O2/c1-4-6-7-8-9-10-13-14-11(3)12(15)16-5-2/h11H,4-10H2,1-3H3/b14-13+
InChIKeyKTYYMSKGKDOWIB-BUHFOSPRSA-N
XLogP3.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(heptyldiazenyl)propanoic acid
CID 54527680
nonyl 2-chloropropanoate
CID 527519
dodecane;ethyl acetate
CID 173033257
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-nitrosoheptanoate
CID 54348617
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
ethyl 2-nonoxypropanoate
CID 88680880
ethyl (2S)-2-azidopropanoate
CID 15266179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(heptyldiazenyl)propanoate?
The IUPAC name of ethyl 2-(heptyldiazenyl)propanoate (CID 54013440) is ethyl 2-(heptyldiazenyl)propanoate.
What is the SMILES notation for ethyl 2-(heptyldiazenyl)propanoate?
The canonical SMILES for ethyl 2-(heptyldiazenyl)propanoate is CCCCCCC/N=N/C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-(heptyldiazenyl)propanoate?
The InChIKey is KTYYMSKGKDOWIB-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-6-7-8-9-10-13-14-11(3)12(15)16-5-2/h11H,4-10H2,1-3H3/b14-13+.
What are the key properties of ethyl 2-(heptyldiazenyl)propanoate?
ethyl 2-(heptyldiazenyl)propanoate has a molecular weight of 228.34 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(heptyldiazenyl)propanoate is sourced from PubChem (CID 54013440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).