(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid

C14H14O3 — CID 6199583

IUPAC(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C14H14O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H,16,17)/b8-7+
InChIKeyKJNZCWSRBFNFDG-BQYQJAHWSA-N
MW230.26 g/mol
LogP2.39
Rot. Bonds3

About (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid

(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid (PubChem CID 6199583) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
PubChem CID6199583
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C14H14O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H,16,17)/b8-7+
InChIKeyKJNZCWSRBFNFDG-BQYQJAHWSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.39
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

(E)-3-(4-hydroxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one
CID 27111136
4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 8832153
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 25958
2-(2,3-dihydro-1H-inden-5-yl)prop-2-enoic acid
CID 57251163
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
(Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine
CID 20838299
(E)-3-(2,3-dihydro-1H-inden-5-yl)hex-2-enoic acid
CID 82049014
(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8832164
N'-benzoyl-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9471660
(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid
CID 82049643
benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate
CID 54508868

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid (CID 6199583) is (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid is O=C(O)/C=C/C(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid?
The InChIKey is KJNZCWSRBFNFDG-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H,16,17)/b8-7+.
What are the key properties of (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid?
(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid is sourced from PubChem (CID 6199583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).