tridecan-5-yl prop-2-enoate

C16H30O2 — CID 141073146

IUPACtridecan-5-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCC)CCCCCCCC
InChIInChI=1S/C16H30O2/c1-4-7-9-10-11-12-14-15(13-8-5-2)18-16(17)6-3/h6,15H,3-5,7-14H2,1-2H3
InChIKeyQMXSYRKYGMUPCI-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds12

About tridecan-5-yl prop-2-enoate

tridecan-5-yl prop-2-enoate (PubChem CID 141073146) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is tridecan-5-yl prop-2-enoate.

Molecular Properties

Compound Nametridecan-5-yl prop-2-enoate
PubChem CID141073146
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nametridecan-5-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCC)CCCCCCCC
InChIInChI=1S/C16H30O2/c1-4-7-9-10-11-12-14-15(13-8-5-2)18-16(17)6-3/h6,15H,3-5,7-14H2,1-2H3
InChIKeyQMXSYRKYGMUPCI-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
pentadecan-4-yl prop-2-enoate
CID 543287
dodecan-3-yl prop-2-enoate
CID 543279
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
5-ethylhexadecan-7-yl prop-2-enoate
CID 150115534
didodecan-5-yl (E)-but-2-enedioate
CID 87334763

Frequently Asked Questions

What is the IUPAC name of tridecan-5-yl prop-2-enoate?
The IUPAC name of tridecan-5-yl prop-2-enoate (CID 141073146) is tridecan-5-yl prop-2-enoate.
What is the SMILES notation for tridecan-5-yl prop-2-enoate?
The canonical SMILES for tridecan-5-yl prop-2-enoate is C=CC(=O)OC(CCCC)CCCCCCCC.
What is the InChIKey of tridecan-5-yl prop-2-enoate?
The InChIKey is QMXSYRKYGMUPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-7-9-10-11-12-14-15(13-8-5-2)18-16(17)6-3/h6,15H,3-5,7-14H2,1-2H3.
What are the key properties of tridecan-5-yl prop-2-enoate?
tridecan-5-yl prop-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-5-yl prop-2-enoate is sourced from PubChem (CID 141073146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).