1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol

C13H26O4 — CID 154491152

IUPAC1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol
SMILESCCCCOC1(O)CCCCC1(OC)OCC
InChIInChI=1S/C13H26O4/c1-4-6-11-17-12(14)9-7-8-10-13(12,15-3)16-5-2/h14H,4-11H2,1-3H3
InChIKeyQQOPKYHLUAJPCE-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.44
Rot. Bonds7

About 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol

1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol (PubChem CID 154491152) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol.

Molecular Properties

Compound Name1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol
PubChem CID154491152
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol
SMILESCCCCOC1(O)CCCCC1(OC)OCC
InChIInChI=1S/C13H26O4/c1-4-6-11-17-12(14)9-7-8-10-13(12,15-3)16-5-2/h14H,4-11H2,1-3H3
InChIKeyQQOPKYHLUAJPCE-UHFFFAOYSA-N
XLogP2.44
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol?
The IUPAC name of 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol (CID 154491152) is 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol.
What is the SMILES notation for 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol?
The canonical SMILES for 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol is CCCCOC1(O)CCCCC1(OC)OCC.
What is the InChIKey of 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol?
The InChIKey is QQOPKYHLUAJPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-4-6-11-17-12(14)9-7-8-10-13(12,15-3)16-5-2/h14H,4-11H2,1-3H3.
What are the key properties of 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol?
1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol has a molecular weight of 246.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-ethoxy-2-methoxycyclohexan-1-ol is sourced from PubChem (CID 154491152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).