1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol

C16H30O3 — CID 165362672

IUPAC1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol
SMILESCC(O)COC(C)CO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C16H30O3/c1-11(17)9-18-12(2)10-19-14-8-13-6-7-16(14,5)15(13,3)4/h11-14,17H,6-10H2,1-5H3/t11?,12?,13-,14-,16+/m0/s1
InChIKeyXXONJRZYFPNDGD-PRMSLIBYSA-N
MW270.41 g/mol
LogP3.00
Rot. Bonds6

About 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol

1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol (PubChem CID 165362672) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol.

Molecular Properties

Compound Name1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol
PubChem CID165362672
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol
SMILESCC(O)COC(C)CO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C16H30O3/c1-11(17)9-18-12(2)10-19-14-8-13-6-7-16(14,5)15(13,3)4/h11-14,17H,6-10H2,1-5H3/t11?,12?,13-,14-,16+/m0/s1
InChIKeyXXONJRZYFPNDGD-PRMSLIBYSA-N
XLogP3.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol?
The IUPAC name of 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol (CID 165362672) is 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol.
What is the SMILES notation for 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol?
The canonical SMILES for 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol is CC(O)COC(C)CO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol?
The InChIKey is XXONJRZYFPNDGD-PRMSLIBYSA-N. The full InChI is InChI=1S/C16H30O3/c1-11(17)9-18-12(2)10-19-14-8-13-6-7-16(14,5)15(13,3)4/h11-14,17H,6-10H2,1-5H3/t11?,12?,13-,14-,16+/m0/s1.
What are the key properties of 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol?
1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol has a molecular weight of 270.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-yloxy]propan-2-ol is sourced from PubChem (CID 165362672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).