(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

C21H31NO5 — CID 67786588

IUPAC(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCCCOC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIInChI=1S/C21H31NO5/c1-4-13-26-21(2,3)20-25-15-17(9-6-5-7-11-18(23)24)19(27-20)16-10-8-12-22-14-16/h5-6,8,10,12,14,17,19-20H,4,7,9,11,13,15H2,1-3H3,(H,23,24)/b6-5-
InChIKeyQYQWBJGPZIRGJL-WAYWQWQTSA-N
MW377.48 g/mol
LogP4.13
Rot. Bonds10

About (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 67786588) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID67786588
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCCCOC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIInChI=1S/C21H31NO5/c1-4-13-26-21(2,3)20-25-15-17(9-6-5-7-11-18(23)24)19(27-20)16-10-8-12-22-14-16/h5-6,8,10,12,14,17,19-20H,4,7,9,11,13,15H2,1-3H3,(H,23,24)/b6-5-
InChIKeyQYQWBJGPZIRGJL-WAYWQWQTSA-N
XLogP4.13
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (CID 67786588) is (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is CCCOC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1.
What is the InChIKey of (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is QYQWBJGPZIRGJL-WAYWQWQTSA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-13-26-21(2,3)20-25-15-17(9-6-5-7-11-18(23)24)19(27-20)16-10-8-12-22-14-16/h5-6,8,10,12,14,17,19-20H,4,7,9,11,13,15H2,1-3H3,(H,23,24)/b6-5-.
What are the key properties of (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 377.48 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 67786588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).