ethyl (E)-7-prop-2-enylundec-5-enoate

C16H28O2 — CID 102059703

IUPACethyl (E)-7-prop-2-enylundec-5-enoate
SMILESC=CCC(/C=C/CCCC(=O)OCC)CCCC
InChIInChI=1S/C16H28O2/c1-4-7-12-15(11-5-2)13-9-8-10-14-16(17)18-6-3/h5,9,13,15H,2,4,6-8,10-12,14H2,1,3H3/b13-9+
InChIKeyPPNQPIGONIJXPJ-UKTHLTGXSA-N
MW252.40 g/mol
LogP4.66
Rot. Bonds11

About ethyl (E)-7-prop-2-enylundec-5-enoate

ethyl (E)-7-prop-2-enylundec-5-enoate (PubChem CID 102059703) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethyl (E)-7-prop-2-enylundec-5-enoate.

Molecular Properties

Compound Nameethyl (E)-7-prop-2-enylundec-5-enoate
PubChem CID102059703
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethyl (E)-7-prop-2-enylundec-5-enoate
SMILESC=CCC(/C=C/CCCC(=O)OCC)CCCC
InChIInChI=1S/C16H28O2/c1-4-7-12-15(11-5-2)13-9-8-10-14-16(17)18-6-3/h5,9,13,15H,2,4,6-8,10-12,14H2,1,3H3/b13-9+
InChIKeyPPNQPIGONIJXPJ-UKTHLTGXSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.66
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

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CID 86215773
ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
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ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
ethyl hept-6-enoate
CID 560341
ethyl hexanoate;gallane
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CID 175771564
CID 175771564
6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate
CID 160686500
(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid
CID 158662480
ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate
CID 72739134

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-prop-2-enylundec-5-enoate?
The IUPAC name of ethyl (E)-7-prop-2-enylundec-5-enoate (CID 102059703) is ethyl (E)-7-prop-2-enylundec-5-enoate.
What is the SMILES notation for ethyl (E)-7-prop-2-enylundec-5-enoate?
The canonical SMILES for ethyl (E)-7-prop-2-enylundec-5-enoate is C=CCC(/C=C/CCCC(=O)OCC)CCCC.
What is the InChIKey of ethyl (E)-7-prop-2-enylundec-5-enoate?
The InChIKey is PPNQPIGONIJXPJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-7-12-15(11-5-2)13-9-8-10-14-16(17)18-6-3/h5,9,13,15H,2,4,6-8,10-12,14H2,1,3H3/b13-9+.
What are the key properties of ethyl (E)-7-prop-2-enylundec-5-enoate?
ethyl (E)-7-prop-2-enylundec-5-enoate has a molecular weight of 252.40 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-prop-2-enylundec-5-enoate is sourced from PubChem (CID 102059703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).