pentan-3-ol;dihydrochloride

C5H14Cl2O — CID 141116397

IUPACpentan-3-ol;dihydrochloride
SMILESCCC(O)CC.Cl.Cl
InChIInChI=1S/C5H12O.2ClH/c1-3-5(6)4-2;;/h5-6H,3-4H2,1-2H3;2*1H
InChIKeyDPIIKNUKLVFJQS-UHFFFAOYSA-N
MW161.07 g/mol
LogP2.01
Rot. Bonds2

About pentan-3-ol;dihydrochloride

pentan-3-ol;dihydrochloride (PubChem CID 141116397) has the molecular formula C5H14Cl2O and a molecular weight of 161.07 g/mol. Its IUPAC name is pentan-3-ol;dihydrochloride.

Molecular Properties

Compound Namepentan-3-ol;dihydrochloride
PubChem CID141116397
Molecular FormulaC5H14Cl2O
Molecular Weight161.07 g/mol
Exact Mass160.04
IUPAC Namepentan-3-ol;dihydrochloride
SMILESCCC(O)CC.Cl.Cl
InChIInChI=1S/C5H12O.2ClH/c1-3-5(6)4-2;;/h5-6H,3-4H2,1-2H3;2*1H
InChIKeyDPIIKNUKLVFJQS-UHFFFAOYSA-N
XLogP2.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.07
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

pentan-3-ol
CID 11428
N-methylmethanamine;pentan-3-ol
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butane-1,2-diol;hydrochloride
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butan-2-ol;methane;pentan-3-ol
CID 160881005
(3R,5R)-heptane-3,5-diol
CID 12641368
1-fluorobutan-2-ol
CID 13278453
butan-2-one;pentan-3-ol
CID 159181592
tetradecane-3,6,9,12-tetrol
CID 57081340
undecane-3,6,9-triol
CID 57025994
butane-1,2-diol;methane
CID 158754649
hexan-3-ol
CID 12178
nonane-3,7-diol
CID 22141483

Frequently Asked Questions

What is the IUPAC name of pentan-3-ol;dihydrochloride?
The IUPAC name of pentan-3-ol;dihydrochloride (CID 141116397) is pentan-3-ol;dihydrochloride.
What is the SMILES notation for pentan-3-ol;dihydrochloride?
The canonical SMILES for pentan-3-ol;dihydrochloride is CCC(O)CC.Cl.Cl.
What is the InChIKey of pentan-3-ol;dihydrochloride?
The InChIKey is DPIIKNUKLVFJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.2ClH/c1-3-5(6)4-2;;/h5-6H,3-4H2,1-2H3;2*1H.
What are the key properties of pentan-3-ol;dihydrochloride?
pentan-3-ol;dihydrochloride has a molecular weight of 161.07 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-ol;dihydrochloride is sourced from PubChem (CID 141116397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).