2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate

C20H30O3 — CID 130331848

IUPAC2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccccc1OC(C)C
InChIInChI=1S/C20H30O3/c1-5-7-10-17(6-2)15-22-20(21)14-13-18-11-8-9-12-19(18)23-16(3)4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3/b14-13+
InChIKeyQTMPBIAJKFRJRT-BUHFOSPRSA-N
MW318.46 g/mol
LogP5.25
Rot. Bonds10

About 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate

2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 130331848) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID130331848
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccccc1OC(C)C
InChIInChI=1S/C20H30O3/c1-5-7-10-17(6-2)15-22-20(21)14-13-18-11-8-9-12-19(18)23-16(3)4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3/b14-13+
InChIKeyQTMPBIAJKFRJRT-BUHFOSPRSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.25
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
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
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
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate (CID 130331848) is 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1ccccc1OC(C)C.
What is the InChIKey of 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is QTMPBIAJKFRJRT-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-7-10-17(6-2)15-22-20(21)14-13-18-11-8-9-12-19(18)23-16(3)4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3/b14-13+.
What are the key properties of 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate?
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 130331848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).