dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate

C13H16O6 — CID 71021815

IUPACdimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate
SMILESCOC(=O)/C(O)=C(/OCC1=CCCC=C1)C(=O)OC
InChIInChI=1S/C13H16O6/c1-17-12(15)10(14)11(13(16)18-2)19-8-9-6-4-3-5-7-9/h4,6-7,14H,3,5,8H2,1-2H3/b11-10-
InChIKeyDYXLEAQBDKUTJE-KHPPLWFESA-N
MW268.26 g/mol
LogP1.39
Rot. Bonds5

About dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate

dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate (PubChem CID 71021815) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate
PubChem CID71021815
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namedimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate
SMILESCOC(=O)/C(O)=C(/OCC1=CCCC=C1)C(=O)OC
InChIInChI=1S/C13H16O6/c1-17-12(15)10(14)11(13(16)18-2)19-8-9-6-4-3-5-7-9/h4,6-7,14H,3,5,8H2,1-2H3/b11-10-
InChIKeyDYXLEAQBDKUTJE-KHPPLWFESA-N
XLogP1.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate (CID 71021815) is dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate is COC(=O)/C(O)=C(/OCC1=CCCC=C1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate?
The InChIKey is DYXLEAQBDKUTJE-KHPPLWFESA-N. The full InChI is InChI=1S/C13H16O6/c1-17-12(15)10(14)11(13(16)18-2)19-8-9-6-4-3-5-7-9/h4,6-7,14H,3,5,8H2,1-2H3/b11-10-.
What are the key properties of dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate?
dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate has a molecular weight of 268.26 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate is sourced from PubChem (CID 71021815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).