5-hydroxyhexyl acetate;hydrate

C8H18O4 — CID 175237271

IUPAC5-hydroxyhexyl acetate;hydrate
SMILESCC(=O)OCCCCC(C)O.O
InChIInChI=1S/C8H16O3.H2O/c1-7(9)5-3-4-6-11-8(2)10;/h7,9H,3-6H2,1-2H3;1H2
InChIKeyWWULCDQKYCIGJC-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.28
Rot. Bonds5

About 5-hydroxyhexyl acetate;hydrate

5-hydroxyhexyl acetate;hydrate (PubChem CID 175237271) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 5-hydroxyhexyl acetate;hydrate.

Molecular Properties

Compound Name5-hydroxyhexyl acetate;hydrate
PubChem CID175237271
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name5-hydroxyhexyl acetate;hydrate
SMILESCC(=O)OCCCCC(C)O.O
InChIInChI=1S/C8H16O3.H2O/c1-7(9)5-3-4-6-11-8(2)10;/h7,9H,3-6H2,1-2H3;1H2
InChIKeyWWULCDQKYCIGJC-UHFFFAOYSA-N
XLogP0.28
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptyl acetate
CID 175958030
5,5-dichloropentyl acetate
CID 57290861
11-acetyloxyundecyl acetate
CID 87784419
[(14R)-14-methylhexadecyl] acetate
CID 102479954
[(8S)-8-methyldecyl] acetate
CID 139653084
[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380
4-[bis(2-hydroxypropyl)amino]butyl acetate
CID 172710153
9-acetyloxy-2,3-dihydroxynonanoic acid
CID 142634050
6,8-dimethylnon-7-enyl acetate
CID 87610807
5-chloroheptyl acetate
CID 527863
(5-acetyloxy-4-hydroxypentyl) acetate
CID 74929582
butyl acetate;2-methylpropan-1-ol
CID 118093159

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhexyl acetate;hydrate?
The IUPAC name of 5-hydroxyhexyl acetate;hydrate (CID 175237271) is 5-hydroxyhexyl acetate;hydrate.
What is the SMILES notation for 5-hydroxyhexyl acetate;hydrate?
The canonical SMILES for 5-hydroxyhexyl acetate;hydrate is CC(=O)OCCCCC(C)O.O.
What is the InChIKey of 5-hydroxyhexyl acetate;hydrate?
The InChIKey is WWULCDQKYCIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3.H2O/c1-7(9)5-3-4-6-11-8(2)10;/h7,9H,3-6H2,1-2H3;1H2.
What are the key properties of 5-hydroxyhexyl acetate;hydrate?
5-hydroxyhexyl acetate;hydrate has a molecular weight of 178.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhexyl acetate;hydrate is sourced from PubChem (CID 175237271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).