(E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid

C18H20O3 — CID 135377223

IUPAC(E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid
SMILESCOc1cc(C)c(/C=C/C(=O)O)cc1C1=C2CCC(C2)C1
InChIInChI=1S/C18H20O3/c1-11-7-17(21-2)16(10-13(11)5-6-18(19)20)15-9-12-3-4-14(15)8-12/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,19,20)/b6-5+
InChIKeyQAGAFYRJDYNCDL-AATRIKPKSA-N
MW284.36 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid (PubChem CID 135377223) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid
PubChem CID135377223
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid
SMILESCOc1cc(C)c(/C=C/C(=O)O)cc1C1=C2CCC(C2)C1
InChIInChI=1S/C18H20O3/c1-11-7-17(21-2)16(10-13(11)5-6-18(19)20)15-9-12-3-4-14(15)8-12/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,19,20)/b6-5+
InChIKeyQAGAFYRJDYNCDL-AATRIKPKSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.06
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-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
(E)-3-(4-cyano-5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171026818
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 66622770
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
(2S)-2-[(2R)-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid
CID 7018317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid (CID 135377223) is (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid is COc1cc(C)c(/C=C/C(=O)O)cc1C1=C2CCC(C2)C1.
What is the InChIKey of (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid?
The InChIKey is QAGAFYRJDYNCDL-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20O3/c1-11-7-17(21-2)16(10-13(11)5-6-18(19)20)15-9-12-3-4-14(15)8-12/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-bicyclo[2.2.1]hept-1-enyl)-4-methoxy-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 135377223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).