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

C17H22O3 — CID 4593731

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(O)cc1)C2
InChIInChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3
InChIKeyWZBMPPVYPMMRNT-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.76
Rot. Bonds2

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate (PubChem CID 4593731) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate
PubChem CID4593731
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(O)cc1)C2
InChIInChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3
InChIKeyWZBMPPVYPMMRNT-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 354654
Palmityl 3,5-di-tert-butyl-4-hydroxybenzoate
CID 94623
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CID 57340572
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate
CID 45783159
Dictyoceratin C
CID 21589795
(3-Hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
CID 496289
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate
CID 2946267
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester
CID 74180
[(3R,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 23928006
8-Daucene-2,4,6-triol, O-(4-Hydroxybenzoyl), 2-Ac
CID 14396666
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate
CID 98012
2-Hexyldecyl 4-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate (CID 4593731) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate is CC1(C)C2CCC1(C)C(OC(=O)c1ccc(O)cc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate?
The InChIKey is WZBMPPVYPMMRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate?
(1,7,7-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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate is sourced from PubChem (CID 4593731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).