3-(4-hydroxycyclohexyl)oxypropane-1,2-diol

C9H18O4 — CID 21393261

IUPAC3-(4-hydroxycyclohexyl)oxypropane-1,2-diol
SMILESOCC(O)COC1CCC(O)CC1
InChIInChI=1S/C9H18O4/c10-5-8(12)6-13-9-3-1-7(11)2-4-9/h7-12H,1-6H2
InChIKeyBQTKAHMFNDLRHI-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.34
Rot. Bonds4

About 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol

3-(4-hydroxycyclohexyl)oxypropane-1,2-diol (PubChem CID 21393261) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol.

Molecular Properties

Compound Name3-(4-hydroxycyclohexyl)oxypropane-1,2-diol
PubChem CID21393261
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name3-(4-hydroxycyclohexyl)oxypropane-1,2-diol
SMILESOCC(O)COC1CCC(O)CC1
InChIInChI=1S/C9H18O4/c10-5-8(12)6-13-9-3-1-7(11)2-4-9/h7-12H,1-6H2
InChIKeyBQTKAHMFNDLRHI-UHFFFAOYSA-N
XLogP-0.34
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol?
The IUPAC name of 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol (CID 21393261) is 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol.
What is the SMILES notation for 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol?
The canonical SMILES for 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol is OCC(O)COC1CCC(O)CC1.
What is the InChIKey of 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol?
The InChIKey is BQTKAHMFNDLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c10-5-8(12)6-13-9-3-1-7(11)2-4-9/h7-12H,1-6H2.
What are the key properties of 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol?
3-(4-hydroxycyclohexyl)oxypropane-1,2-diol has a molecular weight of 190.24 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxycyclohexyl)oxypropane-1,2-diol is sourced from PubChem (CID 21393261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).