(2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate

C15H24O2 — CID 149369184

IUPAC(2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate
SMILESCC1C=C2CCC(C)(OC(=O)C(C)C)C(C2)C1
InChIInChI=1S/C15H24O2/c1-10(2)14(16)17-15(4)6-5-12-7-11(3)8-13(15)9-12/h7,10-11,13H,5-6,8-9H2,1-4H3
InChIKeyYJLVHEKCFRCQEM-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.71
Rot. Bonds2

About (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate

(2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate (PubChem CID 149369184) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate.

Molecular Properties

Compound Name(2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate
PubChem CID149369184
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate
SMILESCC1C=C2CCC(C)(OC(=O)C(C)C)C(C2)C1
InChIInChI=1S/C15H24O2/c1-10(2)14(16)17-15(4)6-5-12-7-11(3)8-13(15)9-12/h7,10-11,13H,5-6,8-9H2,1-4H3
InChIKeyYJLVHEKCFRCQEM-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.71
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-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate
CID 163664678
(3,9-dimethyl-9-bicyclo[3.3.1]nonanyl) 2-methylpropanoate
CID 130236042
(2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate
CID 144520882
(2,2,3,4-tetramethylcyclopent-3-en-1-yl)methyl 2-methylpropanoate
CID 162705349
1-[(7-methyl-2-bicyclo[3.3.1]non-5-enyl)oxy]ethanol
CID 163973383
(7-methyl-4-propan-2-yl-4-tricyclo[3.3.1.11,3]decanyl) 2-methylpropanoate
CID 90747151
1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid
CID 139525529
(1-ethenylcyclohex-2-en-1-yl) 2-methylpropanoate
CID 86205503
[(1R,2R,6S,10S,11R,13S,14R,15R)-1-hydroxy-4,8,12,12,15-pentamethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
CID 15487598
2-(2,4-dimethyl-2-bicyclo[4.2.0]oct-1(6)-enyl)propan-2-yl 2-methylpropanoate
CID 126494477
(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
CID 70809815
(1-methylspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-yl) 2-methylpropanoate
CID 90246880

Frequently Asked Questions

What is the IUPAC name of (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate?
The IUPAC name of (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate (CID 149369184) is (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate.
What is the SMILES notation for (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate?
The canonical SMILES for (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate is CC1C=C2CCC(C)(OC(=O)C(C)C)C(C2)C1.
What is the InChIKey of (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate?
The InChIKey is YJLVHEKCFRCQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)14(16)17-15(4)6-5-12-7-11(3)8-13(15)9-12/h7,10-11,13H,5-6,8-9H2,1-4H3.
What are the key properties of (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate?
(2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate has a molecular weight of 236.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-dimethyl-2-bicyclo[3.3.1]non-5-enyl) 2-methylpropanoate is sourced from PubChem (CID 149369184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).