[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate

C17H24O2 — CID 162860672

IUPAC[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
SMILESCCCC[C@H](CC)COC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H24O2/c1-3-5-9-15(4-2)14-19-17(18)13-12-16-10-7-6-8-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3/t15-/m0/s1
InChIKeyOUCGLXKNITVPJS-HNNXBMFYSA-N
MW260.38 g/mol
LogP4.46
Rot. Bonds8

About [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate

[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate (PubChem CID 162860672) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
PubChem CID162860672
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
SMILESCCCC[C@H](CC)COC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H24O2/c1-3-5-9-15(4-2)14-19-17(18)13-12-16-10-7-6-8-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3/t15-/m0/s1
InChIKeyOUCGLXKNITVPJS-HNNXBMFYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate?
The IUPAC name of [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate (CID 162860672) is [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate is CCCC[C@H](CC)COC(=O)C=Cc1ccccc1.
What is the InChIKey of [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate?
The InChIKey is OUCGLXKNITVPJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-5-9-15(4-2)14-19-17(18)13-12-16-10-7-6-8-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate?
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate has a molecular weight of 260.38 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylhexyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162860672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).