ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate

C27H32O5 — CID 161281738

IUPACethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)C1CCc2ccccc21.CCOC(=O)CC1CCc2ccccc21
InChIInChI=1S/C14H16O3.C13H16O2/c1-2-17-14(16)13(9-15)12-8-7-10-5-3-4-6-11(10)12;1-2-15-13(14)9-11-8-7-10-5-3-4-6-12(10)11/h3-6,9,12,15H,2,7-8H2,1H3;3-6,11H,2,7-9H2,1H3/b13-9+;
InChIKeyVFEJFFADTYZZJH-KJEVSKRMSA-N
MW436.55 g/mol
LogP5.39
Rot. Bonds6

About ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate

ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate (PubChem CID 161281738) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate
PubChem CID161281738
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Nameethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)C1CCc2ccccc21.CCOC(=O)CC1CCc2ccccc21
InChIInChI=1S/C14H16O3.C13H16O2/c1-2-17-14(16)13(9-15)12-8-7-10-5-3-4-6-11(10)12;1-2-15-13(14)9-11-8-7-10-5-3-4-6-12(10)11/h3-6,9,12,15H,2,7-8H2,1H3;3-6,11H,2,7-9H2,1H3/b13-9+;
InChIKeyVFEJFFADTYZZJH-KJEVSKRMSA-N
XLogP5.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate
CID 165145663
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
ethyl 2-[(1R,3S)-3-amino-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 129387633
ethyl (E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
CID 142304687
2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetate
CID 21310563
2-[6-(2,3-dihydro-1H-inden-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;ethyl 2-[6-(2,3-dihydro-1H-inden-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 161473981
[(1R)-2,3-dihydro-1H-inden-1-yl]methyl acetate
CID 129405873
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
ethyl 4-[[(1R)-2,3-dihydro-1H-indene-1-carbonyl]amino]piperidine-1-carboxylate
CID 99939190
ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
CID 134358262
methyl (2R)-2-amino-3-(2,3-dihydro-1H-inden-1-yl)propanoate;hydrochloride
CID 163202613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate (CID 161281738) is ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate is CCOC(=O)/C(=C/O)C1CCc2ccccc21.CCOC(=O)CC1CCc2ccccc21.
What is the InChIKey of ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate?
The InChIKey is VFEJFFADTYZZJH-KJEVSKRMSA-N. The full InChI is InChI=1S/C14H16O3.C13H16O2/c1-2-17-14(16)13(9-15)12-8-7-10-5-3-4-6-11(10)12;1-2-15-13(14)9-11-8-7-10-5-3-4-6-12(10)11/h3-6,9,12,15H,2,7-8H2,1H3;3-6,11H,2,7-9H2,1H3/b13-9+;.
What are the key properties of ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate?
ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate has a molecular weight of 436.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 161281738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).