1,1-bis(3-methylpentoxy)cyclohexane

C18H36O2 — CID 69185863

IUPAC1,1-bis(3-methylpentoxy)cyclohexane
SMILESCCC(C)CCOC1(OCCC(C)CC)CCCCC1
InChIInChI=1S/C18H36O2/c1-5-16(3)10-14-19-18(12-8-7-9-13-18)20-15-11-17(4)6-2/h16-17H,5-15H2,1-4H3
InChIKeyJSBGVBRTOUJKLP-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.55
Rot. Bonds10

About 1,1-bis(3-methylpentoxy)cyclohexane

1,1-bis(3-methylpentoxy)cyclohexane (PubChem CID 69185863) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 1,1-bis(3-methylpentoxy)cyclohexane.

Molecular Properties

Compound Name1,1-bis(3-methylpentoxy)cyclohexane
PubChem CID69185863
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name1,1-bis(3-methylpentoxy)cyclohexane
SMILESCCC(C)CCOC1(OCCC(C)CC)CCCCC1
InChIInChI=1S/C18H36O2/c1-5-16(3)10-14-19-18(12-8-7-9-13-18)20-15-11-17(4)6-2/h16-17H,5-15H2,1-4H3
InChIKeyJSBGVBRTOUJKLP-UHFFFAOYSA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.55
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(3-methylpentoxy)cyclohexane?
The IUPAC name of 1,1-bis(3-methylpentoxy)cyclohexane (CID 69185863) is 1,1-bis(3-methylpentoxy)cyclohexane.
What is the SMILES notation for 1,1-bis(3-methylpentoxy)cyclohexane?
The canonical SMILES for 1,1-bis(3-methylpentoxy)cyclohexane is CCC(C)CCOC1(OCCC(C)CC)CCCCC1.
What is the InChIKey of 1,1-bis(3-methylpentoxy)cyclohexane?
The InChIKey is JSBGVBRTOUJKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-5-16(3)10-14-19-18(12-8-7-9-13-18)20-15-11-17(4)6-2/h16-17H,5-15H2,1-4H3.
What are the key properties of 1,1-bis(3-methylpentoxy)cyclohexane?
1,1-bis(3-methylpentoxy)cyclohexane has a molecular weight of 284.48 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-methylpentoxy)cyclohexane is sourced from PubChem (CID 69185863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).