1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one

C25H46O3 — CID 140535476

IUPAC1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCCC(CC(C)C1CCC(CC(=O)COC(C)(C)C)CC1)C1CCC(O)CC1
InChIInChI=1S/C25H46O3/c1-6-20(22-11-13-23(26)14-12-22)15-18(2)21-9-7-19(8-10-21)16-24(27)17-28-25(3,4)5/h18-23,26H,6-17H2,1-5H3
InChIKeyVSMVRKRGWSLMEF-UHFFFAOYSA-N
MW394.64 g/mol
LogP6.17
Rot. Bonds9

About 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 140535476) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID140535476
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCCC(CC(C)C1CCC(CC(=O)COC(C)(C)C)CC1)C1CCC(O)CC1
InChIInChI=1S/C25H46O3/c1-6-20(22-11-13-23(26)14-12-22)15-18(2)21-9-7-19(8-10-21)16-24(27)17-28-25(3,4)5/h18-23,26H,6-17H2,1-5H3
InChIKeyVSMVRKRGWSLMEF-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 140535476) is 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one is CCC(CC(C)C1CCC(CC(=O)COC(C)(C)C)CC1)C1CCC(O)CC1.
What is the InChIKey of 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is VSMVRKRGWSLMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-6-20(22-11-13-23(26)14-12-22)15-18(2)21-9-7-19(8-10-21)16-24(27)17-28-25(3,4)5/h18-23,26H,6-17H2,1-5H3.
What are the key properties of 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 394.64 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-hydroxycyclohexyl)hexan-2-yl]cyclohexyl]-3-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 140535476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).