(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate

C18H24O4 — CID 2946267

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O
InChIInChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3
InChIKeyKTOAGBIQQPGNIR-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.77
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate (PubChem CID 2946267) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate
PubChem CID2946267
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O
InChIInChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3
InChIKeyKTOAGBIQQPGNIR-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl vanillate
CID 12038
Bornyl caffeate
CID 5477248
Bornyl ferulate
CID 5315483
Casearborin B
CID 5352095
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxybenzoate
CID 4593731
Evofolin B
CID 5317306
Teferin
CID 10271607
3-O-Protocatechuoylceanothic acid
CID 85245649
Cylindol A
CID 10425993
Khainaoside B
CID 44606238
7-(4-Hydroxy-3-methoxybenzoyl)oxyheptyl 4-hydroxy-3-methoxybenzoate
CID 46906970
Cimiciphenone
CID 71487912

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate (CID 2946267) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate?
The InChIKey is KTOAGBIQQPGNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate has a molecular weight of 304.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 2946267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).