pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate

C18H24O6 — CID 69098741

IUPACpentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
SMILESCCCCCOC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(C)=O
InChIInChI=1S/C18H24O6/c1-5-6-7-8-24-18(21)14(12(2)19)9-13-10-15(22-3)17(20)16(11-13)23-4/h9-11,20H,5-8H2,1-4H3
InChIKeyFCXHAQJQRJZIRI-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.12
Rot. Bonds9

About pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate

pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate (PubChem CID 69098741) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namepentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
PubChem CID69098741
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namepentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
SMILESCCCCCOC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(C)=O
InChIInChI=1S/C18H24O6/c1-5-6-7-8-24-18(21)14(12(2)19)9-13-10-15(22-3)17(20)16(11-13)23-4/h9-11,20H,5-8H2,1-4H3
InChIKeyFCXHAQJQRJZIRI-UHFFFAOYSA-N
XLogP3.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate
CID 25012932
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
CID 3090895
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
CID 134518332
dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate
CID 134518346
dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate
CID 22165577
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate?
The IUPAC name of pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate (CID 69098741) is pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate is CCCCCOC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(C)=O.
What is the InChIKey of pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate?
The InChIKey is FCXHAQJQRJZIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-5-6-7-8-24-18(21)14(12(2)19)9-13-10-15(22-3)17(20)16(11-13)23-4/h9-11,20H,5-8H2,1-4H3.
What are the key properties of pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate?
pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate has a molecular weight of 336.38 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 69098741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).