(5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate

C21H34O2 — CID 147883269

IUPAC(5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC1(C(C)C)C2CC(C)C=C3CC1C3C2
InChIInChI=1S/C21H34O2/c1-7-8-20(5,6)19(22)23-21(13(2)3)16-10-14(4)9-15-11-18(21)17(15)12-16/h9,13-14,16-18H,7-8,10-12H2,1-6H3
InChIKeyIAVQWHYGLYSOCU-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.37
Rot. Bonds5

About (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate

(5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate (PubChem CID 147883269) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate.

Molecular Properties

Compound Name(5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate
PubChem CID147883269
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC1(C(C)C)C2CC(C)C=C3CC1C3C2
InChIInChI=1S/C21H34O2/c1-7-8-20(5,6)19(22)23-21(13(2)3)16-10-14(4)9-15-11-18(21)17(15)12-16/h9,13-14,16-18H,7-8,10-12H2,1-6H3
InChIKeyIAVQWHYGLYSOCU-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate
CID 54433697
[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
CID 164994091
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
(2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate
CID 163664678
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160741292
6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate
CID 146650209
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate
CID 139621359
methyl 2,2-dimethylpentaneperoxoate
CID 150776047
(2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate
CID 149369184
(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159955540
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179

Frequently Asked Questions

What is the IUPAC name of (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate?
The IUPAC name of (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate (CID 147883269) is (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate.
What is the SMILES notation for (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate?
The canonical SMILES for (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OC1(C(C)C)C2CC(C)C=C3CC1C3C2.
What is the InChIKey of (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate?
The InChIKey is IAVQWHYGLYSOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-7-8-20(5,6)19(22)23-21(13(2)3)16-10-14(4)9-15-11-18(21)17(15)12-16/h9,13-14,16-18H,7-8,10-12H2,1-6H3.
What are the key properties of (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate?
(5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate has a molecular weight of 318.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-10-propan-2-yl-10-tricyclo[5.2.1.03,9]dec-3-enyl) 2,2-dimethylpentanoate is sourced from PubChem (CID 147883269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).