ethyl (2E)-nona-2,4,6,8-tetraenoate

C11H14O2 — CID 149162972

IUPACethyl (2E)-nona-2,4,6,8-tetraenoate
SMILESC=CC=CC=C/C=C/C(=O)OCC
InChIInChI=1S/C11H14O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3,5-10H,1,4H2,2H3/b6-5?,8-7?,10-9+
InChIKeyVCFXVSJIZOTHQU-FWSDQLJQSA-N
MW178.23 g/mol
LogP2.40
Rot. Bonds5

About ethyl (2E)-nona-2,4,6,8-tetraenoate

ethyl (2E)-nona-2,4,6,8-tetraenoate (PubChem CID 149162972) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is ethyl (2E)-nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E)-nona-2,4,6,8-tetraenoate
PubChem CID149162972
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Nameethyl (2E)-nona-2,4,6,8-tetraenoate
SMILESC=CC=CC=C/C=C/C(=O)OCC
InChIInChI=1S/C11H14O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3,5-10H,1,4H2,2H3/b6-5?,8-7?,10-9+
InChIKeyVCFXVSJIZOTHQU-FWSDQLJQSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl hepta-2,4,6-trienoate
CID 91134520
2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate
CID 143310477
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl hepta-2,4-dienoate
CID 54483010
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
ethyl hexa-3,5-dienoate
CID 54153384
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E)-nona-2,4,6,8-tetraenoate (CID 149162972) is ethyl (2E)-nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E)-nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E)-nona-2,4,6,8-tetraenoate is C=CC=CC=C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-nona-2,4,6,8-tetraenoate?
The InChIKey is VCFXVSJIZOTHQU-FWSDQLJQSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3,5-10H,1,4H2,2H3/b6-5?,8-7?,10-9+.
What are the key properties of ethyl (2E)-nona-2,4,6,8-tetraenoate?
ethyl (2E)-nona-2,4,6,8-tetraenoate has a molecular weight of 178.23 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 149162972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).