1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol

C17H32O4 — CID 167053542

IUPAC1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol
SMILESCC1(O)CCC(OCC(C)(C)C2(O)CCC(O)CC2)CC1
InChIInChI=1S/C17H32O4/c1-15(2,17(20)10-4-13(18)5-11-17)12-21-14-6-8-16(3,19)9-7-14/h13-14,18-20H,4-12H2,1-3H3
InChIKeyYRPWOQPUBIWPJD-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.39
Rot. Bonds4

About 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol

1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol (PubChem CID 167053542) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol
PubChem CID167053542
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol
SMILESCC1(O)CCC(OCC(C)(C)C2(O)CCC(O)CC2)CC1
InChIInChI=1S/C17H32O4/c1-15(2,17(20)10-4-13(18)5-11-17)12-21-14-6-8-16(3,19)9-7-14/h13-14,18-20H,4-12H2,1-3H3
InChIKeyYRPWOQPUBIWPJD-UHFFFAOYSA-N
XLogP2.39
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol (CID 167053542) is 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol is CC1(O)CCC(OCC(C)(C)C2(O)CCC(O)CC2)CC1.
What is the InChIKey of 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol?
The InChIKey is YRPWOQPUBIWPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-15(2,17(20)10-4-13(18)5-11-17)12-21-14-6-8-16(3,19)9-7-14/h13-14,18-20H,4-12H2,1-3H3.
What are the key properties of 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol?
1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol has a molecular weight of 300.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxy-4-methylcyclohexyl)oxy-2-methylpropan-2-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 167053542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).