ethyl (E)-octadec-2-enoate

C20H38O2 — CID 10913939

IUPACethyl (E)-octadec-2-enoate
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)OCC
InChIInChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h18-19H,3-17H2,1-2H3/b19-18+
InChIKeyKNJVPYFJAJRUJF-VHEBQXMUSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds16

About ethyl (E)-octadec-2-enoate

ethyl (E)-octadec-2-enoate (PubChem CID 10913939) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is ethyl (E)-octadec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-octadec-2-enoate
PubChem CID10913939
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameethyl (E)-octadec-2-enoate
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)OCC
InChIInChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h18-19H,3-17H2,1-2H3/b19-18+
InChIKeyKNJVPYFJAJRUJF-VHEBQXMUSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.59
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

ethyl tridec-2-enoate
CID 54010960
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
heptyl icos-2-enoate
CID 91580884
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
ethyl dec-2-enoate;2-ethyldec-2-enoic acid
CID 173052455
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91713017

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-octadec-2-enoate?
The IUPAC name of ethyl (E)-octadec-2-enoate (CID 10913939) is ethyl (E)-octadec-2-enoate.
What is the SMILES notation for ethyl (E)-octadec-2-enoate?
The canonical SMILES for ethyl (E)-octadec-2-enoate is CCCCCCCCCCCCCCC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-octadec-2-enoate?
The InChIKey is KNJVPYFJAJRUJF-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h18-19H,3-17H2,1-2H3/b19-18+.
What are the key properties of ethyl (E)-octadec-2-enoate?
ethyl (E)-octadec-2-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-octadec-2-enoate is sourced from PubChem (CID 10913939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).