(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid

C14H16O3 — CID 55236131

IUPAC(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1ccc2c(c1)CCC2
InChIInChI=1S/C14H16O3/c1-10(7-14(15)16)9-17-13-6-5-11-3-2-4-12(11)8-13/h5-8H,2-4,9H2,1H3,(H,15,16)/b10-7+
InChIKeyBOUBOPUXTIPMHQ-JXMROGBWSA-N
MW232.28 g/mol
LogP2.59
Rot. Bonds4

About (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid

(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid (PubChem CID 55236131) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
PubChem CID55236131
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1ccc2c(c1)CCC2
InChIInChI=1S/C14H16O3/c1-10(7-14(15)16)9-17-13-6-5-11-3-2-4-12(11)8-13/h5-8H,2-4,9H2,1H3,(H,15,16)/b10-7+
InChIKeyBOUBOPUXTIPMHQ-JXMROGBWSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid with MolForge

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Related Compounds

methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
1-(2,3-dihydro-1H-inden-5-yloxy)butan-2-one
CID 62038923
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid
CID 62344099
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
2-(2,3-dihydro-1H-inden-5-yloxy)-N-methoxyacetamide
CID 51275231
N-(2-acetamidoethyl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 26655876
5-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-one
CID 43793468
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-2-methylpropanoic acid
CID 61261141
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid (CID 55236131) is (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)COc1ccc2c(c1)CCC2.
What is the InChIKey of (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid?
The InChIKey is BOUBOPUXTIPMHQ-JXMROGBWSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(7-14(15)16)9-17-13-6-5-11-3-2-4-12(11)8-13/h5-8H,2-4,9H2,1H3,(H,15,16)/b10-7+.
What are the key properties of (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid?
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 55236131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).