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

C15H26O2 — CID 21118688

IUPAC[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate
SMILESCCCCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,15+/m0/s1
InChIKeyILUAVCBOWYHFAI-SLEUVZQESA-N
MW238.37 g/mol
LogP3.93
Rot. Bonds4

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

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate (PubChem CID 21118688) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate.

Molecular Properties

Compound Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate
PubChem CID21118688
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate
SMILESCCCCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,15+/m0/s1
InChIKeyILUAVCBOWYHFAI-SLEUVZQESA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate?
The IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate (CID 21118688) is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate.
What is the SMILES notation for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate?
The canonical SMILES for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate is CCCCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate?
The InChIKey is ILUAVCBOWYHFAI-SLEUVZQESA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,15+/m0/s1.
What are the key properties of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate?
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate has a molecular weight of 238.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate is sourced from PubChem (CID 21118688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).