methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate

C11H15O4+ — CID 138962829

IUPACmethyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate
SMILESC=C[CH+]C=CC/C(C(=O)OC)=C(/O)OC
InChIInChI=1S/C11H14O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7H,1,8H2,2-3H3/p+1
InChIKeyVYXZNIAHXNFDGY-UHFFFAOYSA-O
MW211.24 g/mol
LogP1.91
Rot. Bonds6

About methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate

methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate (PubChem CID 138962829) has the molecular formula C11H15O4+ and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate
PubChem CID138962829
Molecular FormulaC11H15O4+
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Namemethyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate
SMILESC=C[CH+]C=CC/C(C(=O)OC)=C(/O)OC
InChIInChI=1S/C11H14O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7H,1,8H2,2-3H3/p+1
InChIKeyVYXZNIAHXNFDGY-UHFFFAOYSA-O
XLogP1.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
CID 15204813
carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
CID 134861249
(1E)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 134864088
(1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate
CID 135038607
methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
CID 99118676
dimethyl (2Z,5Z,8Z)-4,7-dihydrooxonine-5,6-dicarboxylate
CID 21721790
dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate
CID 20761898
Methyl 2-ethenylidene-5-methylhex-4-enoate
CID 21521246
5-Methoxycarbonylhexa-2,5-dienoic acid
CID 54010254
Dimethyl 2-methyl-3-prop-2-enylbut-2-enedioate
CID 73705264
Methyl 2-methylidenehex-4-enoate
CID 85972543
5-Methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid
CID 88390564

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate?
The IUPAC name of methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate (CID 138962829) is methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate.
What is the SMILES notation for methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate?
The canonical SMILES for methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate is C=C[CH+]C=CC/C(C(=O)OC)=C(/O)OC.
What is the InChIKey of methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate?
The InChIKey is VYXZNIAHXNFDGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7H,1,8H2,2-3H3/p+1.
What are the key properties of methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate?
methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate has a molecular weight of 211.24 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate is sourced from PubChem (CID 138962829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).