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

C12H16O4 — CID 7140318

IUPAC(2Z)-2-hydroxy-2-[(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=C(\O)C(=O)O
InChIInChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6,13H,4-5H2,1-3H3,(H,15,16)/b8-7-/t6-,12+/m0/s1
InChIKeyILLBDUDUKPLSTP-JPEIRLHNSA-N
MW224.26 g/mol
LogP1.91
Rot. Bonds1

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

(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid (PubChem CID 7140318) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
PubChem CID7140318
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2Z)-2-hydroxy-2-[(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=C(\O)C(=O)O
InChIInChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6,13H,4-5H2,1-3H3,(H,15,16)/b8-7-/t6-,12+/m0/s1
InChIKeyILLBDUDUKPLSTP-JPEIRLHNSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid?
The IUPAC name of (2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid (CID 7140318) is (2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid.
What is the SMILES notation for (2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid?
The canonical SMILES for (2Z)-2-hydroxy-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=C(\O)C(=O)O.
What is the InChIKey of (2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid?
The InChIKey is ILLBDUDUKPLSTP-JPEIRLHNSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6,13H,4-5H2,1-3H3,(H,15,16)/b8-7-/t6-,12+/m0/s1.
What are the key properties of (2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid?
(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid has a molecular weight of 224.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid is sourced from PubChem (CID 7140318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).