ethane;6-hydroxyhexanoic acid

C8H18O3 — CID 87459132

IUPACethane;6-hydroxyhexanoic acid
SMILESCC.O=C(O)CCCCCO
InChIInChI=1S/C6H12O3.C2H6/c7-5-3-1-2-4-6(8)9;1-2/h7H,1-5H2,(H,8,9);1-2H3
InChIKeyGAWAJDXZQXFDET-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.65
Rot. Bonds5

About ethane;6-hydroxyhexanoic acid

ethane;6-hydroxyhexanoic acid (PubChem CID 87459132) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is ethane;6-hydroxyhexanoic acid.

Molecular Properties

Compound Nameethane;6-hydroxyhexanoic acid
PubChem CID87459132
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Nameethane;6-hydroxyhexanoic acid
SMILESCC.O=C(O)CCCCCO
InChIInChI=1S/C6H12O3.C2H6/c7-5-3-1-2-4-6(8)9;1-2/h7H,1-5H2,(H,8,9);1-2H3
InChIKeyGAWAJDXZQXFDET-UHFFFAOYSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937
5-hydroxypentanoic acid
CID 25945
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035

Frequently Asked Questions

What is the IUPAC name of ethane;6-hydroxyhexanoic acid?
The IUPAC name of ethane;6-hydroxyhexanoic acid (CID 87459132) is ethane;6-hydroxyhexanoic acid.
What is the SMILES notation for ethane;6-hydroxyhexanoic acid?
The canonical SMILES for ethane;6-hydroxyhexanoic acid is CC.O=C(O)CCCCCO.
What is the InChIKey of ethane;6-hydroxyhexanoic acid?
The InChIKey is GAWAJDXZQXFDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C2H6/c7-5-3-1-2-4-6(8)9;1-2/h7H,1-5H2,(H,8,9);1-2H3.
What are the key properties of ethane;6-hydroxyhexanoic acid?
ethane;6-hydroxyhexanoic acid has a molecular weight of 162.23 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-hydroxyhexanoic acid is sourced from PubChem (CID 87459132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).