cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol

C14H26O5 — CID 69115771

IUPACcyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol
SMILESC1CCCCC1.OCC(=COC=C(CO)CO)CO
InChIInChI=1S/C8H14O5.C6H12/c9-1-7(2-10)5-13-6-8(3-11)4-12;1-2-4-6-5-3-1/h5-6,9-12H,1-4H2;1-6H2
InChIKeyBKLCQRGQCUDZSA-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.08
Rot. Bonds6

About cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol

cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol (PubChem CID 69115771) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol.

Molecular Properties

Compound Namecyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol
PubChem CID69115771
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namecyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol
SMILESC1CCCCC1.OCC(=COC=C(CO)CO)CO
InChIInChI=1S/C8H14O5.C6H12/c9-1-7(2-10)5-13-6-8(3-11)4-12;1-2-4-6-5-3-1/h5-6,9-12H,1-4H2;1-6H2
InChIKeyBKLCQRGQCUDZSA-UHFFFAOYSA-N
XLogP1.08
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol?
The IUPAC name of cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol (CID 69115771) is cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol.
What is the SMILES notation for cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol?
The canonical SMILES for cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol is C1CCCCC1.OCC(=COC=C(CO)CO)CO.
What is the InChIKey of cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol?
The InChIKey is BKLCQRGQCUDZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.C6H12/c9-1-7(2-10)5-13-6-8(3-11)4-12;1-2-4-6-5-3-1/h5-6,9-12H,1-4H2;1-6H2.
What are the key properties of cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol?
cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol has a molecular weight of 274.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol is sourced from PubChem (CID 69115771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).