[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate

C24H30O3 — CID 134837892

IUPAC[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
SMILESCCCC[C@@H](CC)COC(=O)/C=C/c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H30O3/c1-3-5-11-20(4-2)18-27-24(25)17-16-22-14-9-10-15-23(22)26-19-21-12-7-6-8-13-21/h6-10,12-17,20H,3-5,11,18-19H2,1-2H3/b17-16+/t20-/m1/s1
InChIKeyTVRVWMZTCYAPEE-KBZZJAQTSA-N
MW366.50 g/mol
LogP6.04
Rot. Bonds11

About [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate

[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 134837892) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
PubChem CID134837892
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
SMILESCCCC[C@@H](CC)COC(=O)/C=C/c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H30O3/c1-3-5-11-20(4-2)18-27-24(25)17-16-22-14-9-10-15-23(22)26-19-21-12-7-6-8-13-21/h6-10,12-17,20H,3-5,11,18-19H2,1-2H3/b17-16+/t20-/m1/s1
InChIKeyTVRVWMZTCYAPEE-KBZZJAQTSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701260
2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 91148394
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate (CID 134837892) is [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate is CCCC[C@@H](CC)COC(=O)/C=C/c1ccccc1OCc1ccccc1.
What is the InChIKey of [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is TVRVWMZTCYAPEE-KBZZJAQTSA-N. The full InChI is InChI=1S/C24H30O3/c1-3-5-11-20(4-2)18-27-24(25)17-16-22-14-9-10-15-23(22)26-19-21-12-7-6-8-13-21/h6-10,12-17,20H,3-5,11,18-19H2,1-2H3/b17-16+/t20-/m1/s1.
What are the key properties of [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate?
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 134837892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).