1-hydroxyoctyl formate

C9H18O3 — CID 54104225

IUPAC1-hydroxyoctyl formate
SMILESCCCCCCCC(O)OC=O
InChIInChI=1S/C9H18O3/c1-2-3-4-5-6-7-9(11)12-8-10/h8-9,11H,2-7H2,1H3
InChIKeyLLXCTIIIMPRZEC-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.84
Rot. Bonds8

About 1-hydroxyoctyl formate

1-hydroxyoctyl formate (PubChem CID 54104225) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-hydroxyoctyl formate.

Molecular Properties

Compound Name1-hydroxyoctyl formate
PubChem CID54104225
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-hydroxyoctyl formate
SMILESCCCCCCCC(O)OC=O
InChIInChI=1S/C9H18O3/c1-2-3-4-5-6-7-9(11)12-8-10/h8-9,11H,2-7H2,1H3
InChIKeyLLXCTIIIMPRZEC-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octadecan-8-yl formate
CID 171797323
hexatriacontan-18-yl formate
CID 144696165
3-methylundecan-4-yl formate
CID 23187921
1-aminooctyl formate
CID 174824755
[(2S,6R)-2-hydroxyundecan-6-yl] formate
CID 23230297
1-hydroxyoctyl prop-2-enoate
CID 22340227
(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol
CID 173127737
1-methoxyhenicosan-1-ol
CID 138403001
1-methoxytetradecan-1-ol
CID 19981330
1-methoxydodecan-1-ol
CID 19981343
bis(1-hydroxydodecyl) carbonate
CID 141306739
1-hydroxytetradecyl acetate
CID 6365614

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctyl formate?
The IUPAC name of 1-hydroxyoctyl formate (CID 54104225) is 1-hydroxyoctyl formate.
What is the SMILES notation for 1-hydroxyoctyl formate?
The canonical SMILES for 1-hydroxyoctyl formate is CCCCCCCC(O)OC=O.
What is the InChIKey of 1-hydroxyoctyl formate?
The InChIKey is LLXCTIIIMPRZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-2-3-4-5-6-7-9(11)12-8-10/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-hydroxyoctyl formate?
1-hydroxyoctyl formate has a molecular weight of 174.24 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctyl formate is sourced from PubChem (CID 54104225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).