(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid

C21H32O5 — CID 22024909

IUPAC(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1cc(/C=C/C(=O)O)cc(OCCCCCC)c1O
InChIInChI=1S/C21H32O5/c1-3-5-7-9-13-25-18-15-17(11-12-20(22)23)16-19(21(18)24)26-14-10-8-6-4-2/h11-12,15-16,24H,3-10,13-14H2,1-2H3,(H,22,23)/b12-11+
InChIKeyKPSSDMBVMVKEEI-VAWYXSNFSA-N
MW364.48 g/mol
LogP5.41
Rot. Bonds14

About (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid

(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 22024909) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID22024909
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1cc(/C=C/C(=O)O)cc(OCCCCCC)c1O
InChIInChI=1S/C21H32O5/c1-3-5-7-9-13-25-18-15-17(11-12-20(22)23)16-19(21(18)24)26-14-10-8-6-4-2/h11-12,15-16,24H,3-10,13-14H2,1-2H3,(H,22,23)/b12-11+
InChIKeyKPSSDMBVMVKEEI-VAWYXSNFSA-N
XLogP5.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
CID 54533769
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid (CID 22024909) is (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid is CCCCCCOc1cc(/C=C/C(=O)O)cc(OCCCCCC)c1O.
What is the InChIKey of (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is KPSSDMBVMVKEEI-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-5-7-9-13-25-18-15-17(11-12-20(22)23)16-19(21(18)24)26-14-10-8-6-4-2/h11-12,15-16,24H,3-10,13-14H2,1-2H3,(H,22,23)/b12-11+.
What are the key properties of (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 364.48 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 22024909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).