2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane

C17H29ClO — CID 102899914

IUPAC2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane
SMILESCC1CCC(Cl)C(CC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C17H29ClO/c1-13-5-6-16(18)14(11-13)12-15-7-10-17(19-15)8-3-2-4-9-17/h13-16H,2-12H2,1H3
InChIKeyQMWZNKGPFSNXOK-UHFFFAOYSA-N
MW284.87 g/mol
LogP5.30
Rot. Bonds2

About 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane

2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane (PubChem CID 102899914) has the molecular formula C17H29ClO and a molecular weight of 284.87 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane
PubChem CID102899914
Molecular FormulaC17H29ClO
Molecular Weight284.87 g/mol
Exact Mass284.19
IUPAC Name2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane
SMILESCC1CCC(Cl)C(CC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C17H29ClO/c1-13-5-6-16(18)14(11-13)12-15-7-10-17(19-15)8-3-2-4-9-17/h13-16H,2-12H2,1H3
InChIKeyQMWZNKGPFSNXOK-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.87
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane?
The IUPAC name of 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane (CID 102899914) is 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane.
What is the SMILES notation for 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane?
The canonical SMILES for 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane is CC1CCC(Cl)C(CC2CCC3(CCCCC3)O2)C1.
What is the InChIKey of 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane?
The InChIKey is QMWZNKGPFSNXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClO/c1-13-5-6-16(18)14(11-13)12-15-7-10-17(19-15)8-3-2-4-9-17/h13-16H,2-12H2,1H3.
What are the key properties of 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane?
2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane has a molecular weight of 284.87 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methylcyclohexyl)methyl]-1-oxaspiro[4.5]decane is sourced from PubChem (CID 102899914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).