(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid

C18H24O5 — CID 70408287

IUPAC(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid
SMILESCCCCC(=O)Oc1ccc(/C=C(\CCC)C(=O)O)cc1OC
InChIInChI=1S/C18H24O5/c1-4-6-8-17(19)23-15-10-9-13(12-16(15)22-3)11-14(7-5-2)18(20)21/h9-12H,4-8H2,1-3H3,(H,20,21)/b14-11+
InChIKeyVKKJXDLVEHTPOQ-SDNWHVSQSA-N
MW320.39 g/mol
LogP4.06
Rot. Bonds9

About (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid

(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid (PubChem CID 70408287) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid
PubChem CID70408287
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid
SMILESCCCCC(=O)Oc1ccc(/C=C(\CCC)C(=O)O)cc1OC
InChIInChI=1S/C18H24O5/c1-4-6-8-17(19)23-15-10-9-13(12-16(15)22-3)11-14(7-5-2)18(20)21/h9-12H,4-8H2,1-3H3,(H,20,21)/b14-11+
InChIKeyVKKJXDLVEHTPOQ-SDNWHVSQSA-N
XLogP4.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
CID 86574372
(2E)-2-[(3-methoxy-4-octoxyphenyl)methylidene]-8-trichlorosilyloctanoic acid
CID 142687917
[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate
CID 90989358
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid?
The IUPAC name of (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid (CID 70408287) is (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid.
What is the SMILES notation for (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid?
The canonical SMILES for (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid is CCCCC(=O)Oc1ccc(/C=C(\CCC)C(=O)O)cc1OC.
What is the InChIKey of (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid?
The InChIKey is VKKJXDLVEHTPOQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-6-8-17(19)23-15-10-9-13(12-16(15)22-3)11-14(7-5-2)18(20)21/h9-12H,4-8H2,1-3H3,(H,20,21)/b14-11+.
What are the key properties of (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid?
(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid is sourced from PubChem (CID 70408287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).