(E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid

C13H12O2 — CID 167229957

IUPAC(E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)=CCCC=2
InChIInChI=1S/C13H12O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h3-9H,1-2H2,(H,14,15)/b8-6+
InChIKeyMMHSQRUHTYZBKV-SOFGYWHQSA-N
MW200.24 g/mol
LogP1.14
Rot. Bonds2

About (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid

(E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 167229957) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID167229957
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)=CCCC=2
InChIInChI=1S/C13H12O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h3-9H,1-2H2,(H,14,15)/b8-6+
InChIKeyMMHSQRUHTYZBKV-SOFGYWHQSA-N
XLogP1.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
6-[(E)-2-carboxyethenyl]naphthalen-2-olate
CID 54710469
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid (CID 167229957) is (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)=CCCC=2.
What is the InChIKey of (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is MMHSQRUHTYZBKV-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H12O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h3-9H,1-2H2,(H,14,15)/b8-6+.
What are the key properties of (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid?
(E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 200.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 167229957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).