bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid

C18H22O3 — CID 66622770

IUPACbicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid
SMILESC1=CC2CCC1C2.COc1ccc(C)c(C=CC(=O)O)c1
InChIInChI=1S/C11H12O3.C7H10/c1-8-3-5-10(14-2)7-9(8)4-6-11(12)13;1-2-7-4-3-6(1)5-7/h3-7H,1-2H3,(H,12,13);1-2,6-7H,3-5H2
InChIKeySUWOUORSOCJFEY-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.07
Rot. Bonds3

About bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid

bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid (PubChem CID 66622770) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid
PubChem CID66622770
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namebicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid
SMILESC1=CC2CCC1C2.COc1ccc(C)c(C=CC(=O)O)c1
InChIInChI=1S/C11H12O3.C7H10/c1-8-3-5-10(14-2)7-9(8)4-6-11(12)13;1-2-7-4-3-6(1)5-7/h3-7H,1-2H3,(H,12,13);1-2,6-7H,3-5H2
InChIKeySUWOUORSOCJFEY-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 66622824
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid
CID 68745191
3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455
4-methoxy-1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 89049645
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid (CID 66622770) is bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid is C1=CC2CCC1C2.COc1ccc(C)c(C=CC(=O)O)c1.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid?
The InChIKey is SUWOUORSOCJFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C7H10/c1-8-3-5-10(14-2)7-9(8)4-6-11(12)13;1-2-7-4-3-6(1)5-7/h3-7H,1-2H3,(H,12,13);1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid?
bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid has a molecular weight of 286.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;3-(5-methoxy-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 66622770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).