(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate

C17H22O3 — CID 3317928

IUPAC(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate
SMILESCC1(C)CC2(C)CC1CC2OC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H22O3/c1-16(2)10-17(3)9-12(16)8-14(17)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3
InChIKeyXIBTVJHMIMPXBL-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.76
Rot. Bonds2

About (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate

(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate (PubChem CID 3317928) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate.

Molecular Properties

Compound Name(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate
PubChem CID3317928
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate
SMILESCC1(C)CC2(C)CC1CC2OC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H22O3/c1-16(2)10-17(3)9-12(16)8-14(17)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3
InChIKeyXIBTVJHMIMPXBL-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 175929910
[(1R,3aR,5S,6S,8S,8aS)-1,6,8-trihydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulen-5-yl] 4-hydroxybenzoate
CID 14830737
(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate
CID 22922395
methyl 4-(4-hydroxybenzoyl)benzoate;tetracyclo[3.3.1.13,7.01,3]decane
CID 67894619
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate
CID 14681668
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
CID 140866808
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
CID 163144860
trideuteriomethyl 4-hydroxybenzoate
CID 57369290
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-hydroxy-5-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate
CID 126581868
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021

Frequently Asked Questions

What is the IUPAC name of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate?
The IUPAC name of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate (CID 3317928) is (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate.
What is the SMILES notation for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate?
The canonical SMILES for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate is CC1(C)CC2(C)CC1CC2OC(=O)c1ccc(O)cc1.
What is the InChIKey of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate?
The InChIKey is XIBTVJHMIMPXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)10-17(3)9-12(16)8-14(17)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3.
What are the key properties of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate?
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate has a molecular weight of 274.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate is sourced from PubChem (CID 3317928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).