6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol

C13H26O4 — CID 10586533

IUPAC6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol
SMILESCCC1(C(C)CC(C)(O)CC(C)O)OCCO1
InChIInChI=1S/C13H26O4/c1-5-13(16-6-7-17-13)10(2)8-12(4,15)9-11(3)14/h10-11,14-15H,5-9H2,1-4H3
InChIKeyLZHFRIHJKGVKQI-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.69
Rot. Bonds6

About 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol

6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol (PubChem CID 10586533) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol.

Molecular Properties

Compound Name6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol
PubChem CID10586533
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol
SMILESCCC1(C(C)CC(C)(O)CC(C)O)OCCO1
InChIInChI=1S/C13H26O4/c1-5-13(16-6-7-17-13)10(2)8-12(4,15)9-11(3)14/h10-11,14-15H,5-9H2,1-4H3
InChIKeyLZHFRIHJKGVKQI-UHFFFAOYSA-N
XLogP1.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol?
The IUPAC name of 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol (CID 10586533) is 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol.
What is the SMILES notation for 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol?
The canonical SMILES for 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol is CCC1(C(C)CC(C)(O)CC(C)O)OCCO1.
What is the InChIKey of 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol?
The InChIKey is LZHFRIHJKGVKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-5-13(16-6-7-17-13)10(2)8-12(4,15)9-11(3)14/h10-11,14-15H,5-9H2,1-4H3.
What are the key properties of 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol?
6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol has a molecular weight of 246.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol is sourced from PubChem (CID 10586533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).