hex-5-enenitrile;methyl hex-5-enoate

C13H21NO2 — CID 88843727

IUPAChex-5-enenitrile;methyl hex-5-enoate
SMILESC=CCCCC#N.C=CCCCC(=O)OC
InChIInChI=1S/C7H12O2.C6H9N/c1-3-4-5-6-7(8)9-2;1-2-3-4-5-6-7/h3H,1,4-6H2,2H3;2H,1,3-5H2
InChIKeyGYPIQJSJRYSSPU-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.38
Rot. Bonds7

About hex-5-enenitrile;methyl hex-5-enoate

hex-5-enenitrile;methyl hex-5-enoate (PubChem CID 88843727) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is hex-5-enenitrile;methyl hex-5-enoate.

Molecular Properties

Compound Namehex-5-enenitrile;methyl hex-5-enoate
PubChem CID88843727
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namehex-5-enenitrile;methyl hex-5-enoate
SMILESC=CCCCC#N.C=CCCCC(=O)OC
InChIInChI=1S/C7H12O2.C6H9N/c1-3-4-5-6-7(8)9-2;1-2-3-4-5-6-7/h3H,1,4-6H2,2H3;2H,1,3-5H2
InChIKeyGYPIQJSJRYSSPU-UHFFFAOYSA-N
XLogP3.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl 16-cyanohexadecanoate
CID 86171484
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
prop-2-enoic acid;undec-10-enenitrile
CID 118123784
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
oct-7-enenitrile
CID 10909562
methyl 2-cyanohept-6-enoate
CID 15363749
1,1-dimethoxyhept-6-en-2-one
CID 79492734
methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
CID 10544590
acetic acid;acetyl hex-5-enoate
CID 174849963
methyl tetradec-13-en-2,8-diynoate
CID 10944315
methyl (E)-11-cyanoundec-10-enoate
CID 12772008

Frequently Asked Questions

What is the IUPAC name of hex-5-enenitrile;methyl hex-5-enoate?
The IUPAC name of hex-5-enenitrile;methyl hex-5-enoate (CID 88843727) is hex-5-enenitrile;methyl hex-5-enoate.
What is the SMILES notation for hex-5-enenitrile;methyl hex-5-enoate?
The canonical SMILES for hex-5-enenitrile;methyl hex-5-enoate is C=CCCCC#N.C=CCCCC(=O)OC.
What is the InChIKey of hex-5-enenitrile;methyl hex-5-enoate?
The InChIKey is GYPIQJSJRYSSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H9N/c1-3-4-5-6-7(8)9-2;1-2-3-4-5-6-7/h3H,1,4-6H2,2H3;2H,1,3-5H2.
What are the key properties of hex-5-enenitrile;methyl hex-5-enoate?
hex-5-enenitrile;methyl hex-5-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enenitrile;methyl hex-5-enoate is sourced from PubChem (CID 88843727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).