1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol

C16H28O3 — CID 23560903

IUPAC1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol
SMILESCC1C2CC(C(O)CCC3OCCCO3)C(C2)C1C
InChIInChI=1S/C16H28O3/c1-10-11(2)13-8-12(10)9-14(13)15(17)4-5-16-18-6-3-7-19-16/h10-17H,3-9H2,1-2H3
InChIKeyQYQFJPHFJMJJSZ-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.82
Rot. Bonds4

About 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol

1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol (PubChem CID 23560903) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol
PubChem CID23560903
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol
SMILESCC1C2CC(C(O)CCC3OCCCO3)C(C2)C1C
InChIInChI=1S/C16H28O3/c1-10-11(2)13-8-12(10)9-14(13)15(17)4-5-16-18-6-3-7-19-16/h10-17H,3-9H2,1-2H3
InChIKeyQYQFJPHFJMJJSZ-UHFFFAOYSA-N
XLogP2.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The IUPAC name of 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol (CID 23560903) is 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol.
What is the SMILES notation for 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The canonical SMILES for 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol is CC1C2CC(C(O)CCC3OCCCO3)C(C2)C1C.
What is the InChIKey of 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The InChIKey is QYQFJPHFJMJJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-10-11(2)13-8-12(10)9-14(13)15(17)4-5-16-18-6-3-7-19-16/h10-17H,3-9H2,1-2H3.
What are the key properties of 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol has a molecular weight of 268.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1,3-dioxan-2-yl)propan-1-ol is sourced from PubChem (CID 23560903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).