ethane;2-phenylprop-2-enoic acid

C11H14O2 — CID 142472843

IUPACethane;2-phenylprop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1.CC
InChIInChI=1S/C9H8O2.C2H6/c1-7(9(10)11)8-5-3-2-4-6-8;1-2/h2-6H,1H2,(H,10,11);1-2H3
InChIKeyMESVSLWOQCTUFJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.81
Rot. Bonds2

About ethane;2-phenylprop-2-enoic acid

ethane;2-phenylprop-2-enoic acid (PubChem CID 142472843) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is ethane;2-phenylprop-2-enoic acid.

Molecular Properties

Compound Nameethane;2-phenylprop-2-enoic acid
PubChem CID142472843
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Nameethane;2-phenylprop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1.CC
InChIInChI=1S/C9H8O2.C2H6/c1-7(9(10)11)8-5-3-2-4-6-8;1-2/h2-6H,1H2,(H,10,11);1-2H3
InChIKeyMESVSLWOQCTUFJ-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.81
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

CID 159091938
CID 159091938
2-phenylprop-2-enoic acid;prop-2-enoic acid
CID 70022748
3-phenylbuta-1,3-dien-2-ylbenzene;[(Z)-3-phenylbut-2-en-2-yl]benzene
CID 143250660
benzoic acid;ethane;ethene
CID 143334069
2-pyridin-4-ylprop-2-enoic acid
CID 19966870
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
calcium bis(2-phenylprop-2-enoate)
CID 67848212
2-(2-benzoylphenyl)prop-2-enoic acid
CID 69164907
diphenylmethanone;ethane
CID 158014879
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
(3E)-2-phenylpenta-1,3-dien-3-ol
CID 126638860

Frequently Asked Questions

What is the IUPAC name of ethane;2-phenylprop-2-enoic acid?
The IUPAC name of ethane;2-phenylprop-2-enoic acid (CID 142472843) is ethane;2-phenylprop-2-enoic acid.
What is the SMILES notation for ethane;2-phenylprop-2-enoic acid?
The canonical SMILES for ethane;2-phenylprop-2-enoic acid is C=C(C(=O)O)c1ccccc1.CC.
What is the InChIKey of ethane;2-phenylprop-2-enoic acid?
The InChIKey is MESVSLWOQCTUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C2H6/c1-7(9(10)11)8-5-3-2-4-6-8;1-2/h2-6H,1H2,(H,10,11);1-2H3.
What are the key properties of ethane;2-phenylprop-2-enoic acid?
ethane;2-phenylprop-2-enoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenylprop-2-enoic acid is sourced from PubChem (CID 142472843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).