hexyl (E)-hept-5-enoate

C13H24O2 — CID 139695885

IUPAChexyl (E)-hept-5-enoate
SMILESC/C=C/CCCC(=O)OCCCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+
InChIKeyHDDGXEBAEMVSBB-HWKANZROSA-N
MW212.33 g/mol
LogP3.86
Rot. Bonds9

About hexyl (E)-hept-5-enoate

hexyl (E)-hept-5-enoate (PubChem CID 139695885) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is hexyl (E)-hept-5-enoate.

Molecular Properties

Compound Namehexyl (E)-hept-5-enoate
PubChem CID139695885
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namehexyl (E)-hept-5-enoate
SMILESC/C=C/CCCC(=O)OCCCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+
InChIKeyHDDGXEBAEMVSBB-HWKANZROSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(E)-hept-5-enyl] heptacosanoate
CID 102118801
butyl (E)-pentadec-13-enoate
CID 88959332
butyl (E)-dodec-10-enoate
CID 88959354
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658

Frequently Asked Questions

What is the IUPAC name of hexyl (E)-hept-5-enoate?
The IUPAC name of hexyl (E)-hept-5-enoate (CID 139695885) is hexyl (E)-hept-5-enoate.
What is the SMILES notation for hexyl (E)-hept-5-enoate?
The canonical SMILES for hexyl (E)-hept-5-enoate is C/C=C/CCCC(=O)OCCCCCC.
What is the InChIKey of hexyl (E)-hept-5-enoate?
The InChIKey is HDDGXEBAEMVSBB-HWKANZROSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+.
What are the key properties of hexyl (E)-hept-5-enoate?
hexyl (E)-hept-5-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-hept-5-enoate is sourced from PubChem (CID 139695885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).