2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate

C21H32O3 — CID 140807720

IUPAC2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1ccccc1OC(C)(C)C
InChIInChI=1S/C21H32O3/c1-6-8-11-17(7-2)16-23-20(22)15-14-18-12-9-10-13-19(18)24-21(3,4)5/h9-10,12-15,17H,6-8,11,16H2,1-5H3
InChIKeyNVOLCCCIARWMKC-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.64
Rot. Bonds9

About 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate

2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate (PubChem CID 140807720) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
PubChem CID140807720
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1ccccc1OC(C)(C)C
InChIInChI=1S/C21H32O3/c1-6-8-11-17(7-2)16-23-20(22)15-14-18-12-9-10-13-19(18)24-21(3,4)5/h9-10,12-15,17H,6-8,11,16H2,1-5H3
InChIKeyNVOLCCCIARWMKC-UHFFFAOYSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.64
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 (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701260
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
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
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate?
The IUPAC name of 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate (CID 140807720) is 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate is CCCCC(CC)COC(=O)C=Cc1ccccc1OC(C)(C)C.
What is the InChIKey of 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate?
The InChIKey is NVOLCCCIARWMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-8-11-17(7-2)16-23-20(22)15-14-18-12-9-10-13-19(18)24-21(3,4)5/h9-10,12-15,17H,6-8,11,16H2,1-5H3.
What are the key properties of 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate?
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 140807720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).