butyl (E)-pentadec-13-enoate

C19H36O2 — CID 88959332

IUPACbutyl (E)-pentadec-13-enoate
SMILESC/C=C/CCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C19H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-6-4-2/h3,5H,4,6-18H2,1-2H3/b5-3+
InChIKeyAMANXGGJWPZOLP-HWKANZROSA-N
MW296.49 g/mol
LogP6.20
Rot. Bonds15

About butyl (E)-pentadec-13-enoate

butyl (E)-pentadec-13-enoate (PubChem CID 88959332) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is butyl (E)-pentadec-13-enoate.

Molecular Properties

Compound Namebutyl (E)-pentadec-13-enoate
PubChem CID88959332
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Namebutyl (E)-pentadec-13-enoate
SMILESC/C=C/CCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C19H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-6-4-2/h3,5H,4,6-18H2,1-2H3/b5-3+
InChIKeyAMANXGGJWPZOLP-HWKANZROSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 56.20
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

butyl (E)-dodec-10-enoate
CID 88959354
[(E)-hept-5-enyl] heptacosanoate
CID 102118801
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
hex-4-enyl (E)-non-7-enoate
CID 155355569
hexyl (E)-hept-5-enoate
CID 139695885
azane;butyl (Z)-octadec-9-enoate;hydrate
CID 175090208
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of butyl (E)-pentadec-13-enoate?
The IUPAC name of butyl (E)-pentadec-13-enoate (CID 88959332) is butyl (E)-pentadec-13-enoate.
What is the SMILES notation for butyl (E)-pentadec-13-enoate?
The canonical SMILES for butyl (E)-pentadec-13-enoate is C/C=C/CCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl (E)-pentadec-13-enoate?
The InChIKey is AMANXGGJWPZOLP-HWKANZROSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-6-4-2/h3,5H,4,6-18H2,1-2H3/b5-3+.
What are the key properties of butyl (E)-pentadec-13-enoate?
butyl (E)-pentadec-13-enoate has a molecular weight of 296.49 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-pentadec-13-enoate is sourced from PubChem (CID 88959332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).