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

C23H26O4 — CID 144781228

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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Related Compounds

2-[4-(2-methoxyethyl)phenoxy]-1-phenylethanol
CID 60730618
2-phenoxy-1-(4-propylphenyl)ethanol
CID 54943234
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
[(2R)-2-phenylpropyl] 3-(4-methylphenyl)propanoate
CID 100981005
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
CID 69074158
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517

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).