1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane

C33H62O3 — CID 54211881

IUPAC1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane
SMILESCC(C)COC1CCC(C2CCC(C)CC2)CC1.CC(O)COC1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C17H32O.C16H30O2/c1-13(2)12-18-17-10-8-16(9-11-17)15-6-4-14(3)5-7-15;1-12-3-5-14(6-4-12)15-7-9-16(10-8-15)18-11-13(2)17/h13-17H,4-12H2,1-3H3;12-17H,3-11H2,1-2H3
InChIKeyPWMMULRSUKXBPV-UHFFFAOYSA-N
MW506.86 g/mol
LogP8.81
Rot. Bonds8

About 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane

1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane (PubChem CID 54211881) has the molecular formula C33H62O3 and a molecular weight of 506.86 g/mol. Its IUPAC name is 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane
PubChem CID54211881
Molecular FormulaC33H62O3
Molecular Weight506.86 g/mol
Exact Mass506.47
IUPAC Name1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane
SMILESCC(C)COC1CCC(C2CCC(C)CC2)CC1.CC(O)COC1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C17H32O.C16H30O2/c1-13(2)12-18-17-10-8-16(9-11-17)15-6-4-14(3)5-7-15;1-12-3-5-14(6-4-12)15-7-9-16(10-8-15)18-11-13(2)17/h13-17H,4-12H2,1-3H3;12-17H,3-11H2,1-2H3
InChIKeyPWMMULRSUKXBPV-UHFFFAOYSA-N
XLogP8.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane with MolForge

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Related Compounds

1-cyclododecyloxypropan-2-ol
CID 54403914
1-(3-ethylpentan-2-ylamino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 63837233
[4-(2-methylpropoxy)cyclohexyl]methanol
CID 106825238
1-[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]-4-methylpentan-2-ol
CID 107152434
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
1-[(4-methylcyclohexyl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633137
1-(4-methylcyclohexyl)oxy-3-(5-methylhexan-2-ylamino)propan-2-ol
CID 60634451
1-(4-methylcyclohexyl)oxy-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 61469442
1-(1-hydroperoxyethyl)-4-(4-methylcyclohexyl)cyclohexane
CID 20708983
[4-(2-methylpropoxy)cyclohexyl]methanamine
CID 83828871
3-(2-methylpropoxy)cyclopentan-1-ol
CID 18953130
1-(bromomethyl)-4-(2-methylpropoxy)cyclohexane
CID 19099396

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane?
The IUPAC name of 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane (CID 54211881) is 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane?
The canonical SMILES for 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane is CC(C)COC1CCC(C2CCC(C)CC2)CC1.CC(O)COC1CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane?
The InChIKey is PWMMULRSUKXBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O.C16H30O2/c1-13(2)12-18-17-10-8-16(9-11-17)15-6-4-14(3)5-7-15;1-12-3-5-14(6-4-12)15-7-9-16(10-8-15)18-11-13(2)17/h13-17H,4-12H2,1-3H3;12-17H,3-11H2,1-2H3.
What are the key properties of 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane?
1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane has a molecular weight of 506.86 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylcyclohexyl)cyclohexyl]oxypropan-2-ol;1-methyl-4-[4-(2-methylpropoxy)cyclohexyl]cyclohexane is sourced from PubChem (CID 54211881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).