propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane

C21H42O3 — CID 174297131

IUPACpropane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane
SMILESCC(C)C1(OC2(C(C)C)CCCCC2)CCCCC1.CC(O)CO
InChIInChI=1S/C18H34O.C3H8O2/c1-15(2)17(11-7-5-8-12-17)19-18(16(3)4)13-9-6-10-14-18;1-3(5)2-4/h15-16H,5-14H2,1-4H3;3-5H,2H2,1H3
InChIKeyNHOTXDVBKBAMOY-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.08
Rot. Bonds5

About propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane

propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane (PubChem CID 174297131) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane.

Molecular Properties

Compound Namepropane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane
PubChem CID174297131
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Namepropane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane
SMILESCC(C)C1(OC2(C(C)C)CCCCC2)CCCCC1.CC(O)CO
InChIInChI=1S/C18H34O.C3H8O2/c1-15(2)17(11-7-5-8-12-17)19-18(16(3)4)13-9-6-10-14-18;1-3(5)2-4/h15-16H,5-14H2,1-4H3;3-5H,2H2,1H3
InChIKeyNHOTXDVBKBAMOY-UHFFFAOYSA-N
XLogP5.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane?
The IUPAC name of propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane (CID 174297131) is propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane.
What is the SMILES notation for propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane?
The canonical SMILES for propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane is CC(C)C1(OC2(C(C)C)CCCCC2)CCCCC1.CC(O)CO.
What is the InChIKey of propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane?
The InChIKey is NHOTXDVBKBAMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O.C3H8O2/c1-15(2)17(11-7-5-8-12-17)19-18(16(3)4)13-9-6-10-14-18;1-3(5)2-4/h15-16H,5-14H2,1-4H3;3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane?
propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane has a molecular weight of 342.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane is sourced from PubChem (CID 174297131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).