methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate

C15H22O2 — CID 98105361

IUPACmethyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C2[C@@H]1C[C@@H]1C[C@@H]2C1(C)C
InChIInChI=1S/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3/t9-,11-,12+,13+/m1/s1
InChIKeyHBLBSKAYAKYPKA-XEZLXBQYSA-N
MW234.34 g/mol
LogP3.18
Rot. Bonds1

About methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate

methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate (PubChem CID 98105361) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate
PubChem CID98105361
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namemethyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C2[C@@H]1C[C@@H]1C[C@@H]2C1(C)C
InChIInChI=1S/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3/t9-,11-,12+,13+/m1/s1
InChIKeyHBLBSKAYAKYPKA-XEZLXBQYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate with MolForge

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Related Compounds

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CID 102016488
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cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate
CID 23728756
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
CID 130126120
methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate
CID 15128490
dimethyl 2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3,4-dicarboxylate
CID 10890380
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
methyl 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylate
CID 174888993
methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 56605003

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate?
The IUPAC name of methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate (CID 98105361) is methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate?
The canonical SMILES for methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate is COC(=O)[C@@H]1CCC=C2[C@@H]1C[C@@H]1C[C@@H]2C1(C)C.
What is the InChIKey of methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate?
The InChIKey is HBLBSKAYAKYPKA-XEZLXBQYSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3/t9-,11-,12+,13+/m1/s1.
What are the key properties of methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate?
methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate has a molecular weight of 234.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,7R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-ene-6-carboxylate is sourced from PubChem (CID 98105361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).