2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene

C15H24N2O5 — CID 174478735

IUPAC2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene
SMILESCc1ccccc1.N=C=O.N=C=O.OCCCC(CO)CO
InChIInChI=1S/C7H8.C6H14O3.2CHNO/c1-7-5-3-2-4-6-7;7-3-1-2-6(4-8)5-9;2*2-1-3/h2-6H,1H3;6-9H,1-5H2;2*2H
InChIKeyRXSWICYWRDINAY-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.16
Rot. Bonds5

About 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene

2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene (PubChem CID 174478735) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene.

Molecular Properties

Compound Name2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene
PubChem CID174478735
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene
SMILESCc1ccccc1.N=C=O.N=C=O.OCCCC(CO)CO
InChIInChI=1S/C7H8.C6H14O3.2CHNO/c1-7-5-3-2-4-6-7;7-3-1-2-6(4-8)5-9;2*2-1-3/h2-6H,1H3;6-9H,1-5H2;2*2H
InChIKeyRXSWICYWRDINAY-UHFFFAOYSA-N
XLogP1.16
TPSA142.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene?
The IUPAC name of 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene (CID 174478735) is 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene.
What is the SMILES notation for 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene?
The canonical SMILES for 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene is Cc1ccccc1.N=C=O.N=C=O.OCCCC(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene?
The InChIKey is RXSWICYWRDINAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H14O3.2CHNO/c1-7-5-3-2-4-6-7;7-3-1-2-6(4-8)5-9;2*2-1-3/h2-6H,1H3;6-9H,1-5H2;2*2H.
What are the key properties of 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene?
2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene has a molecular weight of 312.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene is sourced from PubChem (CID 174478735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).