methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate

C8H12O4 — CID 15204813

IUPACmethyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
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/b7-6-
InChIKeyBFXLPDRCPHOGCC-SREVYHEPSA-N
MW172.18 g/mol
LogP1.15
Rot. Bonds4

About methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate

methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate (PubChem CID 15204813) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
PubChem CID15204813
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
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/b7-6-
InChIKeyBFXLPDRCPHOGCC-SREVYHEPSA-N
XLogP1.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.15
H-Bond Donors ≤ 51
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

1-Butene-b-methyl-methacrylate
CID 129693269
(1E)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 134864088
Carboxy 2-methylidenepent-4-enoate
CID 87192347
2-[Hydroxy(prop-2-enoxy)methylidene]pentanoic acid
CID 87763281
2-(Prop-2-enoxymethylidene)pent-4-enoic acid
CID 88010711
2-Methylidenepent-4-enoic acid;methyl prop-2-enoate
CID 88169673
Ethenyl 2-methylidenepent-4-enoate;2-methylprop-2-enoic acid
CID 88470568
2-Methylidenebutanoic acid;methyl prop-2-enoate
CID 88628203
Ethyl 2-(hydroxymethylidene)pent-4-enoate
CID 88727047
Ethenyl 5-(2-methylprop-2-enoyloxy)pent-4-enoate
CID 91543406
methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
CID 141179196
Methyl 2-methylidenebutanoate;prop-2-enoic acid
CID 141257126

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate?
The IUPAC name of methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate (CID 15204813) is methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate.
What is the SMILES notation for methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate?
The canonical SMILES for methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate is C=CC/C(C(=O)OC)=C(\O)OC.
What is the InChIKey of methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate?
The InChIKey is BFXLPDRCPHOGCC-SREVYHEPSA-N. 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/b7-6-.
What are the key properties of methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate?
methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate has a molecular weight of 172.18 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate is sourced from PubChem (CID 15204813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).