1-chloropentane;propane-1,2,3-triol

C8H19ClO3 — CID 175376833

IUPAC1-chloropentane;propane-1,2,3-triol
SMILESCCCCCCl.OCC(O)CO
InChIInChI=1S/C5H11Cl.C3H8O3/c1-2-3-4-5-6;4-1-3(6)2-5/h2-5H2,1H3;3-6H,1-2H2
InChIKeyNAHHNMUEXPWCSC-UHFFFAOYSA-N
MW198.69 g/mol
LogP0.75
Rot. Bonds5

About 1-chloropentane;propane-1,2,3-triol

1-chloropentane;propane-1,2,3-triol (PubChem CID 175376833) has the molecular formula C8H19ClO3 and a molecular weight of 198.69 g/mol. Its IUPAC name is 1-chloropentane;propane-1,2,3-triol.

Molecular Properties

Compound Name1-chloropentane;propane-1,2,3-triol
PubChem CID175376833
Molecular FormulaC8H19ClO3
Molecular Weight198.69 g/mol
Exact Mass198.10
IUPAC Name1-chloropentane;propane-1,2,3-triol
SMILESCCCCCCl.OCC(O)CO
InChIInChI=1S/C5H11Cl.C3H8O3/c1-2-3-4-5-6;4-1-3(6)2-5/h2-5H2,1H3;3-6H,1-2H2
InChIKeyNAHHNMUEXPWCSC-UHFFFAOYSA-N
XLogP0.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloropentane;2-methylpropane
CID 174338226
1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;ethane
CID 175284520
1-chloropentane;pentadecane
CID 174295582
1-chlorooctane;pentan-1-ol
CID 22768543
6-chlorohexane-1,2-diol
CID 87399395
1-chloropentane;2-methylpropane;hydrobromide
CID 174554463
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;propane-1,2,3-triol?
The IUPAC name of 1-chloropentane;propane-1,2,3-triol (CID 175376833) is 1-chloropentane;propane-1,2,3-triol.
What is the SMILES notation for 1-chloropentane;propane-1,2,3-triol?
The canonical SMILES for 1-chloropentane;propane-1,2,3-triol is CCCCCCl.OCC(O)CO.
What is the InChIKey of 1-chloropentane;propane-1,2,3-triol?
The InChIKey is NAHHNMUEXPWCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl.C3H8O3/c1-2-3-4-5-6;4-1-3(6)2-5/h2-5H2,1H3;3-6H,1-2H2.
What are the key properties of 1-chloropentane;propane-1,2,3-triol?
1-chloropentane;propane-1,2,3-triol has a molecular weight of 198.69 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;propane-1,2,3-triol is sourced from PubChem (CID 175376833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).