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

C16H26O3 — CID 141470621

IUPAC1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H26O3/c1-10(2)13(17)19-11(3)16(18)9-12-7-8-15(16,6)14(12,4)5/h11-12,18H,1,7-9H2,2-6H3/t11?,12-,15-,16+/m1/s1
InChIKeyWUBLSZBPFXWDAI-ARQBPDDDSA-N
MW266.38 g/mol
LogP3.07
Rot. Bonds3

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

1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate (PubChem CID 141470621) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
PubChem CID141470621
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H26O3/c1-10(2)13(17)19-11(3)16(18)9-12-7-8-15(16,6)14(12,4)5/h11-12,18H,1,7-9H2,2-6H3/t11?,12-,15-,16+/m1/s1
InChIKeyWUBLSZBPFXWDAI-ARQBPDDDSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate (CID 141470621) is 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)[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]ethyl 2-methylprop-2-enoate?
The InChIKey is WUBLSZBPFXWDAI-ARQBPDDDSA-N. The full InChI is InChI=1S/C16H26O3/c1-10(2)13(17)19-11(3)16(18)9-12-7-8-15(16,6)14(12,4)5/h11-12,18H,1,7-9H2,2-6H3/t11?,12-,15-,16+/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 141470621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).