4-hydroxyoctyl formate

C9H18O3 — CID 134918328

IUPAC4-hydroxyoctyl formate
SMILESCCCCC(O)CCCOC=O
InChIInChI=1S/C9H18O3/c1-2-3-5-9(11)6-4-7-12-8-10/h8-9,11H,2-7H2,1H3
InChIKeyVATWHPPVYAISKL-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds8

About 4-hydroxyoctyl formate

4-hydroxyoctyl formate (PubChem CID 134918328) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-hydroxyoctyl formate.

Molecular Properties

Compound Name4-hydroxyoctyl formate
PubChem CID134918328
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-hydroxyoctyl formate
SMILESCCCCC(O)CCCOC=O
InChIInChI=1S/C9H18O3/c1-2-3-5-9(11)6-4-7-12-8-10/h8-9,11H,2-7H2,1H3
InChIKeyVATWHPPVYAISKL-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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'}

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Related Compounds

11-hydroxyheptadecyl formate
CID 135177819
(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate
CID 174247069
hexacosyl formate
CID 87446465
CID 172776718
CID 172776718
(9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate
CID 58097483
3-ethylheptyl formate
CID 174415857
potassium;hydride;pentyl formate
CID 173073840
decyl formate;hydrochloride
CID 174405844
CID 162323226
CID 162323226
benzene;butyl formate;formic acid
CID 174830214
6-hydroxydecanal
CID 86178467
4-hydroxyoctyl prop-2-enoate
CID 142754995

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyoctyl formate?
The IUPAC name of 4-hydroxyoctyl formate (CID 134918328) is 4-hydroxyoctyl formate.
What is the SMILES notation for 4-hydroxyoctyl formate?
The canonical SMILES for 4-hydroxyoctyl formate is CCCCC(O)CCCOC=O.
What is the InChIKey of 4-hydroxyoctyl formate?
The InChIKey is VATWHPPVYAISKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-2-3-5-9(11)6-4-7-12-8-10/h8-9,11H,2-7H2,1H3.
What are the key properties of 4-hydroxyoctyl formate?
4-hydroxyoctyl formate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyoctyl formate is sourced from PubChem (CID 134918328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).