6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate

C9H12O4 — CID 87458458

IUPAC6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
SMILESCCOC(=O)/C=C/C=C/C(=O)OC
InChIInChI=1S/C9H12O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h4-7H,3H2,1-2H3/b6-4+,7-5+
InChIKeyONBBHJXQXJXWMK-YDFGWWAZSA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds4

About 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate

6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate (PubChem CID 87458458) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate.

Molecular Properties

Compound Name6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
PubChem CID87458458
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
SMILESCCOC(=O)/C=C/C=C/C(=O)OC
InChIInChI=1S/C9H12O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h4-7H,3H2,1-2H3/b6-4+,7-5+
InChIKeyONBBHJXQXJXWMK-YDFGWWAZSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
ethyl hepta-2,4-dienoate
CID 54483010
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
dimethyl octa-2,4,6-trienedioate
CID 5250542
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
CID 56600714
ethyl (2E,4E)-5-nitropenta-2,4-dienoate
CID 13296902
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate?
The IUPAC name of 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate (CID 87458458) is 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate.
What is the SMILES notation for 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate?
The canonical SMILES for 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate is CCOC(=O)/C=C/C=C/C(=O)OC.
What is the InChIKey of 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate?
The InChIKey is ONBBHJXQXJXWMK-YDFGWWAZSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h4-7H,3H2,1-2H3/b6-4+,7-5+.
What are the key properties of 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate?
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate has a molecular weight of 184.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate is sourced from PubChem (CID 87458458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).