(1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate

C8H11O4- — CID 15204812

IUPAC(1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
SMILESC=CC/C(C(=O)OC)=C(\[O-])OC
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,9H,1,5H2,2-3H3/p-1/b7-6-
InChIKeyBFXLPDRCPHOGCC-SREVYHEPSA-M
MW171.17 g/mol
LogP-0.05
Rot. Bonds4

About (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate

(1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate (PubChem CID 15204812) has the molecular formula C8H11O4- and a molecular weight of 171.17 g/mol. Its IUPAC name is (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate.

Molecular Properties

Compound Name(1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
PubChem CID15204812
Molecular FormulaC8H11O4-
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name(1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
SMILESC=CC/C(C(=O)OC)=C(\[O-])OC
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,9H,1,5H2,2-3H3/p-1/b7-6-
InChIKeyBFXLPDRCPHOGCC-SREVYHEPSA-M
XLogP-0.05
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate?
The IUPAC name of (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate (CID 15204812) is (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate.
What is the SMILES notation for (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate?
The canonical SMILES for (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate is C=CC/C(C(=O)OC)=C(\[O-])OC.
What is the InChIKey of (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate?
The InChIKey is BFXLPDRCPHOGCC-SREVYHEPSA-M. The full InChI is InChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,9H,1,5H2,2-3H3/p-1/b7-6-.
What are the key properties of (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate?
(1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate has a molecular weight of 171.17 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate is sourced from PubChem (CID 15204812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).