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

C14H22O3 — CID 141015451

IUPAC2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
SMILESC=C(C[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)C(=O)O
InChIInChI=1S/C14H22O3/c1-9(11(15)16)7-14(17)8-10-5-6-13(14,4)12(10,2)3/h10,17H,1,5-8H2,2-4H3,(H,15,16)/t10-,13-,14+/m1/s1
InChIKeyJIJJABXFGZILDB-HONMWMINSA-N
MW238.33 g/mol
LogP2.59
Rot. Bonds3

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

2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid (PubChem CID 141015451) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
PubChem CID141015451
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
SMILESC=C(C[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)C(=O)O
InChIInChI=1S/C14H22O3/c1-9(11(15)16)7-14(17)8-10-5-6-13(14,4)12(10,2)3/h10,17H,1,5-8H2,2-4H3,(H,15,16)/t10-,13-,14+/m1/s1
InChIKeyJIJJABXFGZILDB-HONMWMINSA-N
XLogP2.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
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,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid (CID 141015451) is 2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]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]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid is C=C(C[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)C(=O)O.
What is the InChIKey of 2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid?
The InChIKey is JIJJABXFGZILDB-HONMWMINSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(11(15)16)7-14(17)8-10-5-6-13(14,4)12(10,2)3/h10,17H,1,5-8H2,2-4H3,(H,15,16)/t10-,13-,14+/m1/s1.
What are the key properties of 2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid?
2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid has a molecular weight of 238.33 g/mol, XLogP of 2.59, 3 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]methyl]prop-2-enoic acid is sourced from PubChem (CID 141015451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).