(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate

C16H24O2 — CID 130312887

IUPAC(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
SMILESC=CC(=O)OC1C(C)CC2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O2/c1-3-15(17)18-16-10(2)4-11-5-12-7-13(6-11)9-14(16)8-12/h3,10-14,16H,1,4-9H2,2H3
InChIKeyIJXWKQBJMBTYKC-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.57
Rot. Bonds2

About (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate

(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate (PubChem CID 130312887) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
PubChem CID130312887
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
SMILESC=CC(=O)OC1C(C)CC2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O2/c1-3-15(17)18-16-10(2)4-11-5-12-7-13(6-11)9-14(16)8-12/h3,10-14,16H,1,4-9H2,2H3
InChIKeyIJXWKQBJMBTYKC-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.57
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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Related Compounds

(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 89063658
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274
1-(2-adamantyloxy)ethyl prop-2-enoate
CID 22090699
2-adamantyl 3-methylbut-2-enoate
CID 558117
2-adamantyloxymethyl prop-2-enoate
CID 59008639
(5-hydroxy-2-adamantyl) prop-2-enoate
CID 22986497
(2-formyloxy-5-methyl-3-propan-2-ylcyclopentyl) prop-2-enoate
CID 89214017
2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid
CID 159534409
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
2-adamantyl 2-methylprop-2-enoate
CID 12039948
adamantane;methanol;bis(prop-2-enoic acid)
CID 158302509
(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 59060410

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate?
The IUPAC name of (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate (CID 130312887) is (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate.
What is the SMILES notation for (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate?
The canonical SMILES for (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate is C=CC(=O)OC1C(C)CC2CC3CC(C2)CC1C3.
What is the InChIKey of (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate?
The InChIKey is IJXWKQBJMBTYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-15(17)18-16-10(2)4-11-5-12-7-13(6-11)9-14(16)8-12/h3,10-14,16H,1,4-9H2,2H3.
What are the key properties of (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate?
(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate has a molecular weight of 248.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate is sourced from PubChem (CID 130312887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).