1-O-ethyl 6-O-methyl hexa-2,3-dienedioate

C9H12O4 — CID 154028469

IUPAC1-O-ethyl 6-O-methyl hexa-2,3-dienedioate
SMILESCCOC(=O)C=C=CCC(=O)OC
InChIInChI=1S/C9H12O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h4,7H,3,6H2,1-2H3
InChIKeyGCQFBKJWKJMSPZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.82
Rot. Bonds4

About 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate

1-O-ethyl 6-O-methyl hexa-2,3-dienedioate (PubChem CID 154028469) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl hexa-2,3-dienedioate
PubChem CID154028469
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-O-ethyl 6-O-methyl hexa-2,3-dienedioate
SMILESCCOC(=O)C=C=CCC(=O)OC
InChIInChI=1S/C9H12O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h4,7H,3,6H2,1-2H3
InChIKeyGCQFBKJWKJMSPZ-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 152581137
CID 152581137
ethyl 6-phenylhexa-2,3-dienoate
CID 122224690
methyl 5-methoxypenta-2,3-dienoate
CID 102446406
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl trideca-3,4-dienoate
CID 24976454
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-ethyl 1-O-methyl butanedioate
CID 522068
CID 172843337
CID 172843337
ethyl (Z)-4-iodo-3-methoxybut-2-enoate
CID 5370550
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
CID 138978817

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate (CID 154028469) is 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate is CCOC(=O)C=C=CCC(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate?
The InChIKey is GCQFBKJWKJMSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h4,7H,3,6H2,1-2H3.
What are the key properties of 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate?
1-O-ethyl 6-O-methyl hexa-2,3-dienedioate has a molecular weight of 184.19 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl hexa-2,3-dienedioate is sourced from PubChem (CID 154028469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).