methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate

C19H24O2 — CID 91334302

IUPACmethyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate
SMILESCOC(=O)C12CC(C3C1=C1CCC3C1)C1C3CCC(C3)C12
InChIInChI=1S/C19H24O2/c1-21-18(20)19-8-13(14-9-2-4-11(6-9)16(14)19)15-10-3-5-12(7-10)17(15)19/h9-11,13-16H,2-8H2,1H3
InChIKeySJIUPRITWJAHPA-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.57
Rot. Bonds1

About methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate

methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate (PubChem CID 91334302) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate
PubChem CID91334302
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namemethyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate
SMILESCOC(=O)C12CC(C3C1=C1CCC3C1)C1C3CCC(C3)C12
InChIInChI=1S/C19H24O2/c1-21-18(20)19-8-13(14-9-2-4-11(6-9)16(14)19)15-10-3-5-12(7-10)17(15)19/h9-11,13-16H,2-8H2,1H3
InChIKeySJIUPRITWJAHPA-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate with MolForge

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Related Compounds

Quiannulatate
CID 155802566
Bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 170852070
Methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 170852071
Bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 170852072
Methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 157081451
Dimethyl decacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosa-4(17),12-diene-9,15-dicarboxylate
CID 134879540
8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl-5-norbornene-2-carboxylate
CID 18003142
Methyl 2-(4,5-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 21339970
Methyl 4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 21339971
Hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylic acid
CID 53849925
Hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid
CID 54561614
(5-Methyl-1-tricyclo[5.2.1.02,6]decanyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68332613

Frequently Asked Questions

What is the IUPAC name of methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate?
The IUPAC name of methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate (CID 91334302) is methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate.
What is the SMILES notation for methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate?
The canonical SMILES for methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate is COC(=O)C12CC(C3C1=C1CCC3C1)C1C3CCC(C3)C12.
What is the InChIKey of methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate?
The InChIKey is SJIUPRITWJAHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-21-18(20)19-8-13(14-9-2-4-11(6-9)16(14)19)15-10-3-5-12(7-10)17(15)19/h9-11,13-16H,2-8H2,1H3.
What are the key properties of methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate?
methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-2-ene-1-carboxylate is sourced from PubChem (CID 91334302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).