methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate

C18H24O2 — CID 22730795

IUPACmethyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate
SMILESCOC(=O)c1ccc(C2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(11-14)12-5-7-13(8-6-12)16(19)20-4/h5-8,14-15H,9-11H2,1-4H3
InChIKeyLBDKCWZPFFJHGS-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.40
Rot. Bonds2

About methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate

methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate (PubChem CID 22730795) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate
PubChem CID22730795
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namemethyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate
SMILESCOC(=O)c1ccc(C2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(11-14)12-5-7-13(8-6-12)16(19)20-4/h5-8,14-15H,9-11H2,1-4H3
InChIKeyLBDKCWZPFFJHGS-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 21119678
methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 69429788
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(carbamoylamino)methyl]benzoate
CID 75524889
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
CID 163144860
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
4-fluoro-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 892493
4-iodo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60629735
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
N-methyl-4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzamide
CID 78849595
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate?
The IUPAC name of methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate (CID 22730795) is methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate.
What is the SMILES notation for methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate?
The canonical SMILES for methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate is COC(=O)c1ccc(C2CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate?
The InChIKey is LBDKCWZPFFJHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(11-14)12-5-7-13(8-6-12)16(19)20-4/h5-8,14-15H,9-11H2,1-4H3.
What are the key properties of methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate?
methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate has a molecular weight of 272.39 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate is sourced from PubChem (CID 22730795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).