2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate

C16H26O2 — CID 163899012

IUPAC2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C12CCC(CC(C)C1)C2
InChIInChI=1S/C16H26O2/c1-11(2)14(17)18-15(4,5)16-7-6-13(10-16)8-12(3)9-16/h12-13H,1,6-10H2,2-5H3
InChIKeyQIDVAZAZDUUPQH-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds3

About 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate

2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 163899012) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
PubChem CID163899012
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C12CCC(CC(C)C1)C2
InChIInChI=1S/C16H26O2/c1-11(2)14(17)18-15(4,5)16-7-6-13(10-16)8-12(3)9-16/h12-13H,1,6-10H2,2-5H3
InChIKeyQIDVAZAZDUUPQH-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
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-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate (CID 163899012) is 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C12CCC(CC(C)C1)C2.
What is the InChIKey of 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is QIDVAZAZDUUPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11(2)14(17)18-15(4,5)16-7-6-13(10-16)8-12(3)9-16/h12-13H,1,6-10H2,2-5H3.
What are the key properties of 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate?
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 163899012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).