2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate

C21H31NO2 — CID 18683943

IUPAC2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
SMILESCCCCC(CC)COC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H31NO2/c1-6-8-11-16(7-2)15-24-20(23)14-19-21(3,4)17-12-9-10-13-18(17)22(19)5/h9-10,12-14,16H,6-8,11,15H2,1-5H3/b19-14+
InChIKeyQCMLCCSLHQMQJX-XMHGGMMESA-N
MW329.48 g/mol
LogP5.06
Rot. Bonds7

About 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate

2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate (PubChem CID 18683943) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate.

Molecular Properties

Compound Name2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
PubChem CID18683943
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
SMILESCCCCC(CC)COC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H31NO2/c1-6-8-11-16(7-2)15-24-20(23)14-19-21(3,4)17-12-9-10-13-18(17)22(19)5/h9-10,12-14,16H,6-8,11,15H2,1-5H3/b19-14+
InChIKeyQCMLCCSLHQMQJX-XMHGGMMESA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.06
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

ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate?
The IUPAC name of 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate (CID 18683943) is 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate.
What is the SMILES notation for 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate?
The canonical SMILES for 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate is CCCCC(CC)COC(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate?
The InChIKey is QCMLCCSLHQMQJX-XMHGGMMESA-N. The full InChI is InChI=1S/C21H31NO2/c1-6-8-11-16(7-2)15-24-20(23)14-19-21(3,4)17-12-9-10-13-18(17)22(19)5/h9-10,12-14,16H,6-8,11,15H2,1-5H3/b19-14+.
What are the key properties of 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate?
2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate has a molecular weight of 329.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate is sourced from PubChem (CID 18683943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).