2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane

C51H90O2 — CID 157329551

IUPAC2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
SMILESC=C1C2CCC3C2C(C)(C)CCCC13C.CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C.CC1C2CCC(C2)C1CC1(C)C2CCC(C2)C1C
InChIInChI=1S/C18H36O2.C18H30.C15H24/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8;1-11-13-4-5-15(8-13)17(11)10-18(3)12(2)14-6-7-16(18)9-14;1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h14-15H,9-13H2,1-8H3;11-17H,4-10H2,1-3H3;11-13H,1,5-9H2,2-4H3
InChIKeyBFCXRHJMBQNTOA-UHFFFAOYSA-N
MW735.28 g/mol
LogP15.00
Rot. Bonds9

About 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane

2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane (PubChem CID 157329551) has the molecular formula C51H90O2 and a molecular weight of 735.28 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane.

Molecular Properties

Compound Name2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
PubChem CID157329551
Molecular FormulaC51H90O2
Molecular Weight735.28 g/mol
Exact Mass734.69
IUPAC Name2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
SMILESC=C1C2CCC3C2C(C)(C)CCCC13C.CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C.CC1C2CCC(C2)C1CC1(C)C2CCC(C2)C1C
InChIInChI=1S/C18H36O2.C18H30.C15H24/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8;1-11-13-4-5-15(8-13)17(11)10-18(3)12(2)14-6-7-16(18)9-14;1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h14-15H,9-13H2,1-8H3;11-17H,4-10H2,1-3H3;11-13H,1,5-9H2,2-4H3
InChIKeyBFCXRHJMBQNTOA-UHFFFAOYSA-N
XLogP15.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.28
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane?
The IUPAC name of 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane (CID 157329551) is 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane.
What is the SMILES notation for 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane?
The canonical SMILES for 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane is C=C1C2CCC3C2C(C)(C)CCCC13C.CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C.CC1C2CCC(C2)C1CC1(C)C2CCC(C2)C1C.
What is the InChIKey of 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane?
The InChIKey is BFCXRHJMBQNTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C18H30.C15H24/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8;1-11-13-4-5-15(8-13)17(11)10-18(3)12(2)14-6-7-16(18)9-14;1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h14-15H,9-13H2,1-8H3;11-17H,4-10H2,1-3H3;11-13H,1,5-9H2,2-4H3.
What are the key properties of 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane?
2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane has a molecular weight of 735.28 g/mol, XLogP of 15.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane is sourced from PubChem (CID 157329551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).