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Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate

C23H26O4 — CID 144781228

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC[C@H](O)c2ccccccccc2)cc1
InChIInChI=1S/C23H26O4/c1-2-26-23(25)17-14-19-12-15-21(16-13-19)27-18-22(24)20-10-8-6-4-3-5-7-9-11-20/h3-13,15-16,22,24H,2,14,17-18H2,1H3/b4-3-,5-3-,6-4-,7-5+,8-6+,9-7+,10-8+,11-9-,20-10+,20-11+/t22-/m0/s1
InChIKeyHXRBPDOJSPILJY-POKYOBTOSA-N
MW366.46 g/mol
LogP4.42
Rot. Bonds8

About Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate

Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate (PubChem CID 144781228) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate.

Molecular Properties

Compound NameEthyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate
PubChem CID144781228
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Nameethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC[C@H](O)c2ccccccccc2)cc1
InChIInChI=1S/C23H26O4/c1-2-26-23(25)17-14-19-12-15-21(16-13-19)27-18-22(24)20-10-8-6-4-3-5-7-9-11-20/h3-13,15-16,22,24H,2,14,17-18H2,1H3/b4-3-,5-3-,6-4-,7-5+,8-6+,9-7+,10-8+,11-9-,20-10+,20-11+/t22-/m0/s1
InChIKeyHXRBPDOJSPILJY-POKYOBTOSA-N
XLogP4.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate?
The IUPAC name of Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate (CID 144781228) is ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate.
What is the SMILES notation for Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate?
The canonical SMILES for Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OC[C@H](O)c2ccccccccc2)cc1.
What is the InChIKey of Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate?
The InChIKey is HXRBPDOJSPILJY-POKYOBTOSA-N. The full InChI is InChI=1S/C23H26O4/c1-2-26-23(25)17-14-19-12-15-21(16-13-19)27-18-22(24)20-10-8-6-4-3-5-7-9-11-20/h3-13,15-16,22,24H,2,14,17-18H2,1H3/b4-3-,5-3-,6-4-,7-5+,8-6+,9-7+,10-8+,11-9-,20-10+,20-11+/t22-/m0/s1.
What are the key properties of Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate?
Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate has a molecular weight of 366.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate is sourced from PubChem (CID 144781228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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