2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

C13H20O3 — CID 140986141

IUPAC2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H20O3/c1-8(10(14)15)13(16)7-9-5-6-12(13,4)11(9,2)3/h9,16H,1,5-7H2,2-4H3,(H,14,15)/t9-,12-,13+/m1/s1
InChIKeyVKEDUMNCBGOPCV-WQAKAFBOSA-N
MW224.30 g/mol
LogP2.20
Rot. Bonds2

About 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (PubChem CID 140986141) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
PubChem CID140986141
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H20O3/c1-8(10(14)15)13(16)7-9-5-6-12(13,4)11(9,2)3/h9,16H,1,5-7H2,2-4H3,(H,14,15)/t9-,12-,13+/m1/s1
InChIKeyVKEDUMNCBGOPCV-WQAKAFBOSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid with MolForge

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Related Compounds

(2-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)acetic acid
CID 3439780
Ethyl [(1s,2s,4r)-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]hept-2-yl]acetate
CID 15479313
(1s,2s,4r)-2-Carboxymethyl-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]heptane
CID 15479314
2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 6557571
2-[(1,2,7,7-Tetramethyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid
CID 21707804
2-[(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid
CID 22134320
2-(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 54053565
2-(2-Methyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 54310927
2-[(2-Hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid
CID 69965236
2-[(2-Methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid
CID 70244478
2-(2-Iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 70290556
2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 132139716

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (CID 140986141) is 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is C=C(C(=O)O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The InChIKey is VKEDUMNCBGOPCV-WQAKAFBOSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(10(14)15)13(16)7-9-5-6-12(13,4)11(9,2)3/h9,16H,1,5-7H2,2-4H3,(H,14,15)/t9-,12-,13+/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is sourced from PubChem (CID 140986141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).