4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane

C21H38O5 — CID 22644384

IUPAC4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CC(C)(C1CCC(O)CC1)C1CCC(O)CC1
InChIInChI=1S/C15H28O2.C6H10O3/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1(5-3-8-5)7-2-6-4-9-6/h11-14,16-17H,3-10H2,1-2H3;5-6H,1-4H2
InChIKeyVTONTFHVLXJFDR-UHFFFAOYSA-N
MW370.53 g/mol
LogP2.92
Rot. Bonds6

About 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane

4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 22644384) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID22644384
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CC(C)(C1CCC(O)CC1)C1CCC(O)CC1
InChIInChI=1S/C15H28O2.C6H10O3/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1(5-3-8-5)7-2-6-4-9-6/h11-14,16-17H,3-10H2,1-2H3;5-6H,1-4H2
InChIKeyVTONTFHVLXJFDR-UHFFFAOYSA-N
XLogP2.92
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 22644384) is 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.CC(C)(C1CCC(O)CC1)C1CCC(O)CC1.
What is the InChIKey of 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is VTONTFHVLXJFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.C6H10O3/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1(5-3-8-5)7-2-6-4-9-6/h11-14,16-17H,3-10H2,1-2H3;5-6H,1-4H2.
What are the key properties of 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane?
4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 370.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 22644384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).