1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate

C18H20O2 — CID 147562498

IUPAC1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC5CC(C2)C54C3)cc1
InChIInChI=1S/C18H20O2/c1-11-2-4-12(5-3-11)16(19)20-17-8-14-6-13-7-15(9-17)18(13,14)10-17/h2-5,13-15H,6-10H2,1H3
InChIKeyFSXQBQVXCWKLJM-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.73
Rot. Bonds2

About 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate

1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate (PubChem CID 147562498) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate.

Molecular Properties

Compound Name1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate
PubChem CID147562498
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC5CC(C2)C54C3)cc1
InChIInChI=1S/C18H20O2/c1-11-2-4-12(5-3-11)16(19)20-17-8-14-6-13-7-15(9-17)18(13,14)10-17/h2-5,13-15H,6-10H2,1H3
InChIKeyFSXQBQVXCWKLJM-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methyl-1-adamantyl) 4-methylbenzoate
CID 59440669
[(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate
CID 163590389
1-adamantyl benzoate
CID 2753105
(4-methyl-8-tetracyclo[4.3.1.01,8.03,10]decanyl) 4-methylbenzoate
CID 146994451
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
phosphoroso 4-methylbenzoate
CID 91387591
carbonofluoridoyl 4-methylbenzoate
CID 143461298
[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate
CID 91269262
[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
CID 166987267
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685

Frequently Asked Questions

What is the IUPAC name of 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate?
The IUPAC name of 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate (CID 147562498) is 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate.
What is the SMILES notation for 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate?
The canonical SMILES for 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate is Cc1ccc(C(=O)OC23CC4CC5CC(C2)C54C3)cc1.
What is the InChIKey of 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate?
The InChIKey is FSXQBQVXCWKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-11-2-4-12(5-3-11)16(19)20-17-8-14-6-13-7-15(9-17)18(13,14)10-17/h2-5,13-15H,6-10H2,1H3.
What are the key properties of 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate?
1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate has a molecular weight of 268.36 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate is sourced from PubChem (CID 147562498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).