3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid

C19H26O5 — CID 70409059

IUPAC3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid
SMILESCCCCC(=O)Oc1ccc(C(=CC(=O)O)CCC)cc1OCC
InChIInChI=1S/C19H26O5/c1-4-7-9-19(22)24-16-11-10-15(12-17(16)23-6-3)14(8-5-2)13-18(20)21/h10-13H,4-9H2,1-3H3,(H,20,21)
InChIKeyGSEDDHQICVYJAF-UHFFFAOYSA-N
MW334.41 g/mol
LogP4.45
Rot. Bonds10

About 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid

3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid (PubChem CID 70409059) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid
PubChem CID70409059
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid
SMILESCCCCC(=O)Oc1ccc(C(=CC(=O)O)CCC)cc1OCC
InChIInChI=1S/C19H26O5/c1-4-7-9-19(22)24-16-11-10-15(12-17(16)23-6-3)14(8-5-2)13-18(20)21/h10-13H,4-9H2,1-3H3,(H,20,21)
InChIKeyGSEDDHQICVYJAF-UHFFFAOYSA-N
XLogP4.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.45
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

(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
CID 83958708
3-(4-butanoyloxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409104
(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
CID 83957950
3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
CID 70408350
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
CID 83958249
(E)-3-(4-chlorophenyl)hept-2-enoic acid
CID 82049214
3-(4-butanoyloxyphenyl)pent-2-enoic acid
CID 70347835
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870
(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid
CID 82049175
(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid
CID 82049643
(E)-3-(4-propylphenyl)hex-2-enoic acid
CID 93185097

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid?
The IUPAC name of 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid (CID 70409059) is 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid.
What is the SMILES notation for 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid?
The canonical SMILES for 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid is CCCCC(=O)Oc1ccc(C(=CC(=O)O)CCC)cc1OCC.
What is the InChIKey of 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid?
The InChIKey is GSEDDHQICVYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-7-9-19(22)24-16-11-10-15(12-17(16)23-6-3)14(8-5-2)13-18(20)21/h10-13H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid?
3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid has a molecular weight of 334.41 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid is sourced from PubChem (CID 70409059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).