(1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane

C19H38O3 — CID 144690616

IUPAC(1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane
SMILESCC(C)(C)CC(OC=O)OC1CCCCC1.CCC(C)(C)C
InChIInChI=1S/C13H24O3.C6H14/c1-13(2,3)9-12(15-10-14)16-11-7-5-4-6-8-11;1-5-6(2,3)4/h10-12H,4-9H2,1-3H3;5H2,1-4H3
InChIKeyXLDSNHXCFJEAPE-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.71
Rot. Bonds5

About (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane

(1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane (PubChem CID 144690616) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane.

Molecular Properties

Compound Name(1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane
PubChem CID144690616
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name(1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane
SMILESCC(C)(C)CC(OC=O)OC1CCCCC1.CCC(C)(C)C
InChIInChI=1S/C13H24O3.C6H14/c1-13(2,3)9-12(15-10-14)16-11-7-5-4-6-8-11;1-5-6(2,3)4/h10-12H,4-9H2,1-3H3;5H2,1-4H3
InChIKeyXLDSNHXCFJEAPE-UHFFFAOYSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane?
The IUPAC name of (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane (CID 144690616) is (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane.
What is the SMILES notation for (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane?
The canonical SMILES for (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane is CC(C)(C)CC(OC=O)OC1CCCCC1.CCC(C)(C)C.
What is the InChIKey of (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane?
The InChIKey is XLDSNHXCFJEAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3.C6H14/c1-13(2,3)9-12(15-10-14)16-11-7-5-4-6-8-11;1-5-6(2,3)4/h10-12H,4-9H2,1-3H3;5H2,1-4H3.
What are the key properties of (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane?
(1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane has a molecular weight of 314.51 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane is sourced from PubChem (CID 144690616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).