1,1-bis(2-methylpropoxy)cyclohexane

C14H28O2 — CID 56996431

IUPAC1,1-bis(2-methylpropoxy)cyclohexane
SMILESCC(C)COC1(OCC(C)C)CCCCC1
InChIInChI=1S/C14H28O2/c1-12(2)10-15-14(16-11-13(3)4)8-6-5-7-9-14/h12-13H,5-11H2,1-4H3
InChIKeyMBDCYDNGEJSIGG-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.99
Rot. Bonds6

About 1,1-bis(2-methylpropoxy)cyclohexane

1,1-bis(2-methylpropoxy)cyclohexane (PubChem CID 56996431) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,1-bis(2-methylpropoxy)cyclohexane.

Molecular Properties

Compound Name1,1-bis(2-methylpropoxy)cyclohexane
PubChem CID56996431
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name1,1-bis(2-methylpropoxy)cyclohexane
SMILESCC(C)COC1(OCC(C)C)CCCCC1
InChIInChI=1S/C14H28O2/c1-12(2)10-15-14(16-11-13(3)4)8-6-5-7-9-14/h12-13H,5-11H2,1-4H3
InChIKeyMBDCYDNGEJSIGG-UHFFFAOYSA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropoxy)cyclohexane?
The IUPAC name of 1,1-bis(2-methylpropoxy)cyclohexane (CID 56996431) is 1,1-bis(2-methylpropoxy)cyclohexane.
What is the SMILES notation for 1,1-bis(2-methylpropoxy)cyclohexane?
The canonical SMILES for 1,1-bis(2-methylpropoxy)cyclohexane is CC(C)COC1(OCC(C)C)CCCCC1.
What is the InChIKey of 1,1-bis(2-methylpropoxy)cyclohexane?
The InChIKey is MBDCYDNGEJSIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-12(2)10-15-14(16-11-13(3)4)8-6-5-7-9-14/h12-13H,5-11H2,1-4H3.
What are the key properties of 1,1-bis(2-methylpropoxy)cyclohexane?
1,1-bis(2-methylpropoxy)cyclohexane has a molecular weight of 228.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropoxy)cyclohexane is sourced from PubChem (CID 56996431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).