(1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol

C16H34O2 — CID 131976897

IUPAC(1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol
SMILESCCCCC(C)(CCCC)[C@@H](C)[C@H](O)OC(C)C
InChIInChI=1S/C16H34O2/c1-7-9-11-16(6,12-10-8-2)14(5)15(17)18-13(3)4/h13-15,17H,7-12H2,1-6H3/t14-,15+/m0/s1
InChIKeyZMRUEMDSZTWKHO-LSDHHAIUSA-N
MW258.45 g/mol
LogP4.75
Rot. Bonds10

About (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol

(1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol (PubChem CID 131976897) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol.

Molecular Properties

Compound Name(1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol
PubChem CID131976897
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name(1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol
SMILESCCCCC(C)(CCCC)[C@@H](C)[C@H](O)OC(C)C
InChIInChI=1S/C16H34O2/c1-7-9-11-16(6,12-10-8-2)14(5)15(17)18-13(3)4/h13-15,17H,7-12H2,1-6H3/t14-,15+/m0/s1
InChIKeyZMRUEMDSZTWKHO-LSDHHAIUSA-N
XLogP4.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
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 (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol?
The IUPAC name of (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol (CID 131976897) is (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol.
What is the SMILES notation for (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol?
The canonical SMILES for (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol is CCCCC(C)(CCCC)[C@@H](C)[C@H](O)OC(C)C.
What is the InChIKey of (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol?
The InChIKey is ZMRUEMDSZTWKHO-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H34O2/c1-7-9-11-16(6,12-10-8-2)14(5)15(17)18-13(3)4/h13-15,17H,7-12H2,1-6H3/t14-,15+/m0/s1.
What are the key properties of (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol?
(1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol has a molecular weight of 258.45 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-3-butyl-2,3-dimethyl-1-propan-2-yloxyheptan-1-ol is sourced from PubChem (CID 131976897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).