2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid

C12H16O3 — CID 163169608

IUPAC2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)O
InChIInChI=1S/C12H16O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h6,8H,4-5H2,1-3H3,(H,13,14)/t8-,12+/m0/s1
InChIKeyUVBOLVXQLDACCM-QPUJVOFHSA-N
MW208.26 g/mol
LogP2.02
Rot. Bonds1

About 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid

2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid (PubChem CID 163169608) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid.

Molecular Properties

Compound Name2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
PubChem CID163169608
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)O
InChIInChI=1S/C12H16O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h6,8H,4-5H2,1-3H3,(H,13,14)/t8-,12+/m0/s1
InChIKeyUVBOLVXQLDACCM-QPUJVOFHSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid?
The IUPAC name of 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid (CID 163169608) is 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid.
What is the SMILES notation for 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid?
The canonical SMILES for 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid is CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)O.
What is the InChIKey of 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid?
The InChIKey is UVBOLVXQLDACCM-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H16O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h6,8H,4-5H2,1-3H3,(H,13,14)/t8-,12+/m0/s1.
What are the key properties of 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid?
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid has a molecular weight of 208.26 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid is sourced from PubChem (CID 163169608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).