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

C13H20O2 — CID 11310310

IUPAC1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H20O2/c1-5-10(14)13(15)8-9-6-7-12(13,4)11(9,2)3/h5,9,15H,1,6-8H2,2-4H3/t9-,12-,13+/m1/s1
InChIKeyANTOECWNSZFJKB-WQAKAFBOSA-N
MW208.30 g/mol
LogP2.32
Rot. Bonds2

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

1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one (PubChem CID 11310310) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
PubChem CID11310310
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H20O2/c1-5-10(14)13(15)8-9-6-7-12(13,4)11(9,2)3/h5,9,15H,1,6-8H2,2-4H3/t9-,12-,13+/m1/s1
InChIKeyANTOECWNSZFJKB-WQAKAFBOSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.32
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 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one (CID 11310310) is 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one is C=CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The InChIKey is ANTOECWNSZFJKB-WQAKAFBOSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-10(14)13(15)8-9-6-7-12(13,4)11(9,2)3/h5,9,15H,1,6-8H2,2-4H3/t9-,12-,13+/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one is sourced from PubChem (CID 11310310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).