4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid

C14H16O3 — CID 76940962

IUPAC4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
SMILESO=C(O)C=CCOC1CCCc2ccccc21
InChIInChI=1S/C14H16O3/c15-14(16)9-4-10-17-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,4-5,7,9,13H,3,6,8,10H2,(H,15,16)
InChIKeyBBFYRJQCDBSDBM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.72
Rot. Bonds4

About 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid

4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid (PubChem CID 76940962) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
PubChem CID76940962
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
SMILESO=C(O)C=CCOC1CCCc2ccccc21
InChIInChI=1S/C14H16O3/c15-14(16)9-4-10-17-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,4-5,7,9,13H,3,6,8,10H2,(H,15,16)
InChIKeyBBFYRJQCDBSDBM-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethoxy)-1,2,3,4-tetrahydronaphthalene
CID 43135615
1,2,3,4-tetrahydronaphthalen-1-yl prop-2-enoate
CID 21316429
2-cyclopropyl-2-(methylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propanoic acid
CID 63920749
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
CID 122002145
2-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-1-ol
CID 64803202
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673678
2-amino-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide;hydrochloride
CID 119325756
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
4-[2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)ethyl]aniline
CID 43519719
1-amino-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)butan-2-ol
CID 64814404
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)ethyl]triazole-4-carboxylic acid
CID 43151042
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185393

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The IUPAC name of 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid (CID 76940962) is 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid.
What is the SMILES notation for 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The canonical SMILES for 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid is O=C(O)C=CCOC1CCCc2ccccc21.
What is the InChIKey of 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The InChIKey is BBFYRJQCDBSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-14(16)9-4-10-17-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,4-5,7,9,13H,3,6,8,10H2,(H,15,16).
What are the key properties of 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid is sourced from PubChem (CID 76940962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).