hexane-1,5-diol;propanoic acid

C9H20O4 — CID 175133260

IUPAChexane-1,5-diol;propanoic acid
SMILESCC(O)CCCCO.CCC(=O)O
InChIInChI=1S/C6H14O2.C3H6O2/c1-6(8)4-2-3-5-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H2,1H3,(H,4,5)
InChIKeyFEYDTDWBICWRCW-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.01
Rot. Bonds5

About hexane-1,5-diol;propanoic acid

hexane-1,5-diol;propanoic acid (PubChem CID 175133260) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is hexane-1,5-diol;propanoic acid.

Molecular Properties

Compound Namehexane-1,5-diol;propanoic acid
PubChem CID175133260
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Namehexane-1,5-diol;propanoic acid
SMILESCC(O)CCCCO.CCC(=O)O
InChIInChI=1S/C6H14O2.C3H6O2/c1-6(8)4-2-3-5-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H2,1H3,(H,4,5)
InChIKeyFEYDTDWBICWRCW-UHFFFAOYSA-N
XLogP1.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexane-1,5-diol;propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
bis(heptanoic acid);hexane-1,5-diol
CID 87588031
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508
hexane-1,6-diol;propanoic acid
CID 87606628
propanoic acid;tridecane-1,13-diol
CID 175109427
hexane-1,5-diol;pentane-1,1-diol
CID 159179740
azane;propane-1,2-diol;propanoic acid
CID 175501884
6,8-dimethylnon-7-en-1-ol;propanoic acid
CID 87611483
butane-1,3-diol;butane-1,4-diol
CID 18381145

Frequently Asked Questions

What is the IUPAC name of hexane-1,5-diol;propanoic acid?
The IUPAC name of hexane-1,5-diol;propanoic acid (CID 175133260) is hexane-1,5-diol;propanoic acid.
What is the SMILES notation for hexane-1,5-diol;propanoic acid?
The canonical SMILES for hexane-1,5-diol;propanoic acid is CC(O)CCCCO.CCC(=O)O.
What is the InChIKey of hexane-1,5-diol;propanoic acid?
The InChIKey is FEYDTDWBICWRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H6O2/c1-6(8)4-2-3-5-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of hexane-1,5-diol;propanoic acid?
hexane-1,5-diol;propanoic acid has a molecular weight of 192.25 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,5-diol;propanoic acid is sourced from PubChem (CID 175133260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).