hexanoic acid;hydrate

C6H14O3 — CID 87522641

IUPAChexanoic acid;hydrate
SMILESCCCCCC(=O)O.O
InChIInChI=1S/C6H12O2.H2O/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);1H2
InChIKeyHRKXNPJPFZNBNC-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.83
Rot. Bonds4

About hexanoic acid;hydrate

hexanoic acid;hydrate (PubChem CID 87522641) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is hexanoic acid;hydrate.

Molecular Properties

Compound Namehexanoic acid;hydrate
PubChem CID87522641
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Namehexanoic acid;hydrate
SMILESCCCCCC(=O)O.O
InChIInChI=1S/C6H12O2.H2O/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);1H2
InChIKeyHRKXNPJPFZNBNC-UHFFFAOYSA-N
XLogP0.83
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octadecanoic acid;hydrate
CID 86588300
CID 6335315
CID 6335315
octadecanoic acid;titanium;trihydrate
CID 153488689
CID 6328046
CID 6328046
bis(octanoic acid);tellane;hydrate
CID 175440468
docosanoic acid;tetradecane
CID 157248197
dodecanoic acid
CID 158187269
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
butane;hexanoic acid
CID 87467677

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;hydrate?
The IUPAC name of hexanoic acid;hydrate (CID 87522641) is hexanoic acid;hydrate.
What is the SMILES notation for hexanoic acid;hydrate?
The canonical SMILES for hexanoic acid;hydrate is CCCCCC(=O)O.O.
What is the InChIKey of hexanoic acid;hydrate?
The InChIKey is HRKXNPJPFZNBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.H2O/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);1H2.
What are the key properties of hexanoic acid;hydrate?
hexanoic acid;hydrate has a molecular weight of 134.18 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;hydrate is sourced from PubChem (CID 87522641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).