1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate

C14H20O3 — CID 140556133

IUPAC1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate
SMILESCC(=CO)C(=O)OC12CCC(C1)C1CCCC12
InChIInChI=1S/C14H20O3/c1-9(8-15)13(16)17-14-6-5-10(7-14)11-3-2-4-12(11)14/h8,10-12,15H,2-7H2,1H3
InChIKeyDOWQHZYTDNEOFJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.96
Rot. Bonds2

About 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate

1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate (PubChem CID 140556133) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound Name1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate
PubChem CID140556133
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate
SMILESCC(=CO)C(=O)OC12CCC(C1)C1CCCC12
InChIInChI=1S/C14H20O3/c1-9(8-15)13(16)17-14-6-5-10(7-14)11-3-2-4-12(11)14/h8,10-12,15H,2-7H2,1H3
InChIKeyDOWQHZYTDNEOFJ-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate?
The IUPAC name of 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate (CID 140556133) is 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate?
The canonical SMILES for 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate is CC(=CO)C(=O)OC12CCC(C1)C1CCCC12.
What is the InChIKey of 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate?
The InChIKey is DOWQHZYTDNEOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(8-15)13(16)17-14-6-5-10(7-14)11-3-2-4-12(11)14/h8,10-12,15H,2-7H2,1H3.
What are the key properties of 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate?
1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tricyclo[5.2.1.02,6]decanyl 3-hydroxy-2-methylprop-2-enoate is sourced from PubChem (CID 140556133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).