methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate

C13H16O4 — CID 91003303

IUPACmethyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate
SMILESCCCC(=COc1ccccc1O)C(=O)OC
InChIInChI=1S/C13H16O4/c1-3-6-10(13(15)16-2)9-17-12-8-5-4-7-11(12)14/h4-5,7-9,14H,3,6H2,1-2H3
InChIKeyCAWUSSHCSVTVMB-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate

methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate (PubChem CID 91003303) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate
PubChem CID91003303
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate
SMILESCCCC(=COc1ccccc1O)C(=O)OC
InChIInChI=1S/C13H16O4/c1-3-6-10(13(15)16-2)9-17-12-8-5-4-7-11(12)14/h4-5,7-9,14H,3,6H2,1-2H3
InChIKeyCAWUSSHCSVTVMB-UHFFFAOYSA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

propyl 3-(2-hydroxyphenoxy)-2-methylprop-2-enoate
CID 57110503
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate
CID 71109000
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl 3-phenoxy-2-(phenoxymethyl)prop-2-enoate
CID 131845305
methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate
CID 175495515
(2E)-2-[(2-methoxyphenoxy)methylidene]-N-phenylbutanamide
CID 67543894
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
CID 77102155
methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
CID 10331988
N'-[2-(2-methoxyphenoxy)acetyl]tetradecanehydrazide
CID 54792289
methyl 3-(2-butoxyphenyl)-2-oxopropanoate
CID 82161313

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate?
The IUPAC name of methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate (CID 91003303) is methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate.
What is the SMILES notation for methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate?
The canonical SMILES for methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate is CCCC(=COc1ccccc1O)C(=O)OC.
What is the InChIKey of methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate?
The InChIKey is CAWUSSHCSVTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-6-10(13(15)16-2)9-17-12-8-5-4-7-11(12)14/h4-5,7-9,14H,3,6H2,1-2H3.
What are the key properties of methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate?
methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate has a molecular weight of 236.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate is sourced from PubChem (CID 91003303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).