(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid

C19H26O5 — CID 10246279

IUPAC(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESCC1(C)OCC(C/C=C\CCCC(=O)O)C(c2ccccc2O)O1
InChIInChI=1S/C19H26O5/c1-19(2)23-13-14(9-5-3-4-6-12-17(21)22)18(24-19)15-10-7-8-11-16(15)20/h3,5,7-8,10-11,14,18,20H,4,6,9,12-13H2,1-2H3,(H,21,22)/b5-3-
InChIKeyVTLAMBSAMRROPW-HYXAFXHYSA-N
MW334.41 g/mol
LogP4.03
Rot. Bonds7

About (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid

(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid (PubChem CID 10246279) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid
PubChem CID10246279
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESCC1(C)OCC(C/C=C\CCCC(=O)O)C(c2ccccc2O)O1
InChIInChI=1S/C19H26O5/c1-19(2)23-13-14(9-5-3-4-6-12-17(21)22)18(24-19)15-10-7-8-11-16(15)20/h3,5,7-8,10-11,14,18,20H,4,6,9,12-13H2,1-2H3,(H,21,22)/b5-3-
InChIKeyVTLAMBSAMRROPW-HYXAFXHYSA-N
XLogP4.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54181131
(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 14188289
8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54038000
7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid
CID 54366447
(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
CID 58360158
(Z)-7-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-4-enoic acid
CID 58360164
7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid
CID 54352066
(Z)-6-[(5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 163299031
6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 76733830
6-[(4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91232915
6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 123274552
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 52932813

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid (CID 10246279) is (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid is CC1(C)OCC(C/C=C\CCCC(=O)O)C(c2ccccc2O)O1.
What is the InChIKey of (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The InChIKey is VTLAMBSAMRROPW-HYXAFXHYSA-N. The full InChI is InChI=1S/C19H26O5/c1-19(2)23-13-14(9-5-3-4-6-12-17(21)22)18(24-19)15-10-7-8-11-16(15)20/h3,5,7-8,10-11,14,18,20H,4,6,9,12-13H2,1-2H3,(H,21,22)/b5-3-.
What are the key properties of (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid?
(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid has a molecular weight of 334.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 10246279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).