(2-ethyl-3-hydroxyhexyl) formate

C9H18O3 — CID 54474980

IUPAC(2-ethyl-3-hydroxyhexyl) formate
SMILESCCCC(O)C(CC)COC=O
InChIInChI=1S/C9H18O3/c1-3-5-9(11)8(4-2)6-12-7-10/h7-9,11H,3-6H2,1-2H3
InChIKeyUDSCZDWVIGQPFR-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds7

About (2-ethyl-3-hydroxyhexyl) formate

(2-ethyl-3-hydroxyhexyl) formate (PubChem CID 54474980) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2-ethyl-3-hydroxyhexyl) formate.

Molecular Properties

Compound Name(2-ethyl-3-hydroxyhexyl) formate
PubChem CID54474980
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2-ethyl-3-hydroxyhexyl) formate
SMILESCCCC(O)C(CC)COC=O
InChIInChI=1S/C9H18O3/c1-3-5-9(11)8(4-2)6-12-7-10/h7-9,11H,3-6H2,1-2H3
InChIKeyUDSCZDWVIGQPFR-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-hydroxyhexyl) formate?
The IUPAC name of (2-ethyl-3-hydroxyhexyl) formate (CID 54474980) is (2-ethyl-3-hydroxyhexyl) formate.
What is the SMILES notation for (2-ethyl-3-hydroxyhexyl) formate?
The canonical SMILES for (2-ethyl-3-hydroxyhexyl) formate is CCCC(O)C(CC)COC=O.
What is the InChIKey of (2-ethyl-3-hydroxyhexyl) formate?
The InChIKey is UDSCZDWVIGQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-9(11)8(4-2)6-12-7-10/h7-9,11H,3-6H2,1-2H3.
What are the key properties of (2-ethyl-3-hydroxyhexyl) formate?
(2-ethyl-3-hydroxyhexyl) formate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-hydroxyhexyl) formate is sourced from PubChem (CID 54474980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).