3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid

C16H22O5 — CID 130228804

IUPAC3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid
SMILESCCCCCC(O)c1c(C=CC(=O)O)ccc(O)c1OC
InChIInChI=1S/C16H22O5/c1-3-4-5-6-12(17)15-11(8-10-14(19)20)7-9-13(18)16(15)21-2/h7-10,12,17-18H,3-6H2,1-2H3,(H,19,20)
InChIKeyISUNGGGPAXPUGX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.11
Rot. Bonds8

About 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid

3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 130228804) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid
PubChem CID130228804
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid
SMILESCCCCCC(O)c1c(C=CC(=O)O)ccc(O)c1OC
InChIInChI=1S/C16H22O5/c1-3-4-5-6-12(17)15-11(8-10-14(19)20)7-9-13(18)16(15)21-2/h7-10,12,17-18H,3-6H2,1-2H3,(H,19,20)
InChIKeyISUNGGGPAXPUGX-UHFFFAOYSA-N
XLogP3.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
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

[6-[(E)-2-carboxyethenyl]-3-hydroxy-2-methoxyphenyl]-hydroxyazanium
CID 145018502
3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
CID 68861862
3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 174734976
(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
CID 102317579
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
CID 66719904
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
CID 67389281
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid
CID 107890412
(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
CID 20991680

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid (CID 130228804) is 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid is CCCCCC(O)c1c(C=CC(=O)O)ccc(O)c1OC.
What is the InChIKey of 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ISUNGGGPAXPUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-4-5-6-12(17)15-11(8-10-14(19)20)7-9-13(18)16(15)21-2/h7-10,12,17-18H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid?
3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 130228804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).