(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid

C15H18O3 — CID 101391399

IUPAC(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
SMILESC=CCO/C(CCc1ccccc1)=C(\C)C(=O)O
InChIInChI=1S/C15H18O3/c1-3-11-18-14(12(2)15(16)17)10-9-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H,16,17)/b14-12+
InChIKeyCXRITKJRAGOHNY-WYMLVPIESA-N
MW246.31 g/mol
LogP3.18
Rot. Bonds7

About (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid

(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid (PubChem CID 101391399) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
PubChem CID101391399
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
SMILESC=CCO/C(CCc1ccccc1)=C(\C)C(=O)O
InChIInChI=1S/C15H18O3/c1-3-11-18-14(12(2)15(16)17)10-9-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H,16,17)/b14-12+
InChIKeyCXRITKJRAGOHNY-WYMLVPIESA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
CID 101391406
(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175
(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid
CID 101391400
4-phenylbutan-2-one;prop-1-ene
CID 166128425
(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one
CID 11368501
[(Z)-1-phenylhept-6-en-3-ylideneamino] acetate
CID 101154947
prop-2-enyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 67260605
prop-2-enyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 155534232
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
2-phenylethyl acetate
CID 7654
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
(2-methyl-1-phenylpropan-2-yl) prop-2-enyl carbonate
CID 102038420

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid?
The IUPAC name of (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid (CID 101391399) is (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid is C=CCO/C(CCc1ccccc1)=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid?
The InChIKey is CXRITKJRAGOHNY-WYMLVPIESA-N. The full InChI is InChI=1S/C15H18O3/c1-3-11-18-14(12(2)15(16)17)10-9-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H,16,17)/b14-12+.
What are the key properties of (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid?
(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid is sourced from PubChem (CID 101391399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).