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

C7H15NO4 — CID 87858570

IUPAC2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid
SMILESN=C=O.OCCCC(CO)CO
InChIInChI=1S/C6H14O3.CHNO/c7-3-1-2-6(4-8)5-9;2-1-3/h6-9H,1-5H2;2H
InChIKeyJBNVXFDOVQTLCD-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.74
Rot. Bonds5

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

2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid (PubChem CID 87858570) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid
PubChem CID87858570
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid
SMILESN=C=O.OCCCC(CO)CO
InChIInChI=1S/C6H14O3.CHNO/c7-3-1-2-6(4-8)5-9;2-1-3/h6-9H,1-5H2;2H
InChIKeyJBNVXFDOVQTLCD-UHFFFAOYSA-N
XLogP-0.74
TPSA101.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene
CID 174478735
2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)
CID 173418102
2-(hydroxymethyl)nonadecane-1,19-diol
CID 18361656
isocyanic acid;octane-1,8-diol
CID 172819685
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)pentane-1,5-diol;propane-1,2,3-triol
CID 174840127
acetic acid;2-(hydroxymethyl)dodecane-1,12-diol
CID 173409455
2-(3-fluoropropyl)propane-1,3-diol
CID 14985208
5-amino-4-(aminomethyl)pentan-1-ol
CID 89213757
isocyanic acid;propan-1-ol
CID 87862786
isocyanic acid;propan-1-ol
CID 172714127
2-(4-methylpentyl)propane-1,3-diol
CID 83169762
(3R)-3-ethylhexane-1,6-diol
CID 118889856

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid?
The IUPAC name of 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid (CID 87858570) is 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid.
What is the SMILES notation for 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid?
The canonical SMILES for 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid is N=C=O.OCCCC(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid?
The InChIKey is JBNVXFDOVQTLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.CHNO/c7-3-1-2-6(4-8)5-9;2-1-3/h6-9H,1-5H2;2H.
What are the key properties of 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid?
2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid has a molecular weight of 177.20 g/mol, XLogP of -0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid is sourced from PubChem (CID 87858570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).