[2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate

C16H24O4 — CID 141014817

IUPAC[2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H24O4/c1-10(2)13(18)20-12(17)9-16(19)8-11-6-7-15(16,5)14(11,3)4/h11,19H,1,6-9H2,2-5H3/t11-,15-,16-/m1/s1
InChIKeyVNNKWCBXRRPPHX-HFBAOOFYSA-N
MW280.36 g/mol
LogP2.60
Rot. Bonds3

About [2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate

[2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate (PubChem CID 141014817) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate
PubChem CID141014817
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H24O4/c1-10(2)13(18)20-12(17)9-16(19)8-11-6-7-15(16,5)14(11,3)4/h11,19H,1,6-9H2,2-5H3/t11-,15-,16-/m1/s1
InChIKeyVNNKWCBXRRPPHX-HFBAOOFYSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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]acetyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate (CID 141014817) is [2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C[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]acetyl] 2-methylprop-2-enoate?
The InChIKey is VNNKWCBXRRPPHX-HFBAOOFYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(2)13(18)20-12(17)9-16(19)8-11-6-7-15(16,5)14(11,3)4/h11,19H,1,6-9H2,2-5H3/t11-,15-,16-/m1/s1.
What are the key properties of [2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate?
[2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]acetyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141014817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).