bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid

C17H18O3 — CID 175236429

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)cc1.c1cc2ccc1-2
InChIInChI=1S/C11H14O3.C6H4/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9;1-2-6-4-3-5(1)6/h3-6,8H,7H2,1-2H3,(H,12,13);1-4H
InChIKeyVNLGNAISWQRUCL-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.63
Rot. Bonds4

About bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid

bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 175236429) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
PubChem CID175236429
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)cc1.c1cc2ccc1-2
InChIInChI=1S/C11H14O3.C6H4/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9;1-2-6-4-3-5(1)6/h3-6,8H,7H2,1-2H3,(H,12,13);1-4H
InChIKeyVNLGNAISWQRUCL-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
CID 71228186
3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid
CID 166996996
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid (CID 175236429) is bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid is COc1ccc(CC(C)C(=O)O)cc1.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is VNLGNAISWQRUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C6H4/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9;1-2-6-4-3-5(1)6/h3-6,8H,7H2,1-2H3,(H,12,13);1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 175236429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).