(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid

C18H24O5 — CID 14188289

IUPAC(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCC1(C)OCC(C/C=C/CCC(=O)O)C(c2ccccc2O)O1
InChIInChI=1S/C18H24O5/c1-18(2)22-12-13(8-4-3-5-11-16(20)21)17(23-18)14-9-6-7-10-15(14)19/h3-4,6-7,9-10,13,17,19H,5,8,11-12H2,1-2H3,(H,20,21)/b4-3+
InChIKeyYBYNXTNZZGRVOP-ONEGZZNKSA-N
MW320.39 g/mol
LogP3.64
Rot. Bonds6

About (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid

(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 14188289) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID14188289
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCC1(C)OCC(C/C=C/CCC(=O)O)C(c2ccccc2O)O1
InChIInChI=1S/C18H24O5/c1-18(2)22-12-13(8-4-3-5-11-16(20)21)17(23-18)14-9-6-7-10-15(14)19/h3-4,6-7,9-10,13,17,19H,5,8,11-12H2,1-2H3,(H,20,21)/b4-3+
InChIKeyYBYNXTNZZGRVOP-ONEGZZNKSA-N
XLogP3.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid (CID 14188289) is (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid is CC1(C)OCC(C/C=C/CCC(=O)O)C(c2ccccc2O)O1.
What is the InChIKey of (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is YBYNXTNZZGRVOP-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H24O5/c1-18(2)22-12-13(8-4-3-5-11-16(20)21)17(23-18)14-9-6-7-10-15(14)19/h3-4,6-7,9-10,13,17,19H,5,8,11-12H2,1-2H3,(H,20,21)/b4-3+.
What are the key properties of (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid?
(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 14188289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).