3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid

C13H12O3 — CID 169460890

IUPAC3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C13H12O3/c14-12-3-1-2-10-6-4-9(8-11(10)12)5-7-13(15)16/h4-8H,1-3H2,(H,15,16)
InChIKeyMPPWGQHDWXVQMA-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.30
Rot. Bonds2

About 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid

3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid (PubChem CID 169460890) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
PubChem CID169460890
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C13H12O3/c14-12-3-1-2-10-6-4-9(8-11(10)12)5-7-13(15)16/h4-8H,1-3H2,(H,15,16)
InChIKeyMPPWGQHDWXVQMA-UHFFFAOYSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.30
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

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
CID 155168329
7-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54195655
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
7-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 4520936
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221
6-(4-hydroxybut-1-enyl)-2,3-dihydroinden-1-one
CID 170476722
ethane;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 54451343
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid
CID 54226323
ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid
CID 143844110

Frequently Asked Questions

What is the IUPAC name of 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid (CID 169460890) is 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid?
The InChIKey is MPPWGQHDWXVQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-12-3-1-2-10-6-4-9(8-11(10)12)5-7-13(15)16/h4-8H,1-3H2,(H,15,16).
What are the key properties of 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid?
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 169460890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).