bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid

C10H12O3 — CID 175519098

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C4H8O3/c1-2-5-4-6(5)3-1;1-3(2-5)4(6)7/h1-4H;3,5H,2H2,1H3,(H,6,7)
InChIKeyAZWVLESVOZLHBU-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.37
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid

bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid (PubChem CID 175519098) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
PubChem CID175519098
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C4H8O3/c1-2-5-4-6(5)3-1;1-3(2-5)4(6)7/h1-4H;3,5H,2H2,1H3,(H,6,7)
InChIKeyAZWVLESVOZLHBU-UHFFFAOYSA-N
XLogP1.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Bolineol
CID 139585765
Bicyclo[3.1.0]hexa-1(6),2,4-triene;2-hydroxyacetic acid
CID 21889246
Bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate
CID 69338270
methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate
CID 169491741
methyl (4E)-2-(1-hydroxyethyl)-5-phenyl-4-pentenoate
CID 17959562
(E)-2-(1-hydroxyethyl)-5-phenylpent-4-enoic acid
CID 18519809
Bicyclo[3.1.0]hexa-1(6),2,4-triene;2-methylpropan-1-ol
CID 20074427
Cyclopropanecarboxylic acid;toluene
CID 21753062
Acetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 22020117
Bicyclo[3.1.0]hexa-1(6),2,4-triene;butanoic acid
CID 23148503
methyl (2R)-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate
CID 54322615
Ethyl 3-hydroxypropanoate;toluene
CID 66729098

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid (CID 175519098) is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid is CC(CO)C(=O)O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid?
The InChIKey is AZWVLESVOZLHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C4H8O3/c1-2-5-4-6(5)3-1;1-3(2-5)4(6)7/h1-4H;3,5H,2H2,1H3,(H,6,7).
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175519098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).