2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate

C17H24O3 — CID 787926

IUPAC2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate
SMILESC[C@H]1CC[C@@H](CCOC(=O)c2ccccc2O)C1(C)C
InChIInChI=1S/C17H24O3/c1-12-8-9-13(17(12,2)3)10-11-20-16(19)14-6-4-5-7-15(14)18/h4-7,12-13,18H,8-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyCQHBKNOHIHYVCM-STQMWFEESA-N
MW276.38 g/mol
LogP4.01
Rot. Bonds4

About 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate

2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate (PubChem CID 787926) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate
PubChem CID787926
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate
SMILESC[C@H]1CC[C@@H](CCOC(=O)c2ccccc2O)C1(C)C
InChIInChI=1S/C17H24O3/c1-12-8-9-13(17(12,2)3)10-11-20-16(19)14-6-4-5-7-15(14)18/h4-7,12-13,18H,8-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyCQHBKNOHIHYVCM-STQMWFEESA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate?
The IUPAC name of 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate (CID 787926) is 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate.
What is the SMILES notation for 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate?
The canonical SMILES for 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate is C[C@H]1CC[C@@H](CCOC(=O)c2ccccc2O)C1(C)C.
What is the InChIKey of 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate?
The InChIKey is CQHBKNOHIHYVCM-STQMWFEESA-N. The full InChI is InChI=1S/C17H24O3/c1-12-8-9-13(17(12,2)3)10-11-20-16(19)14-6-4-5-7-15(14)18/h4-7,12-13,18H,8-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate?
2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate has a molecular weight of 276.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate is sourced from PubChem (CID 787926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).