butane-1,1,1-triol;hydrochloride

C4H11ClO3 — CID 140976874

IUPACbutane-1,1,1-triol;hydrochloride
SMILESCCCC(O)(O)O.Cl
InChIInChI=1S/C4H10O3.ClH/c1-2-3-4(5,6)7;/h5-7H,2-3H2,1H3;1H
InChIKeyZBSMRPPKMHDHHF-UHFFFAOYSA-N
MW142.58 g/mol
LogP-0.16
Rot. Bonds2

About butane-1,1,1-triol;hydrochloride

butane-1,1,1-triol;hydrochloride (PubChem CID 140976874) has the molecular formula C4H11ClO3 and a molecular weight of 142.58 g/mol. Its IUPAC name is butane-1,1,1-triol;hydrochloride.

Molecular Properties

Compound Namebutane-1,1,1-triol;hydrochloride
PubChem CID140976874
Molecular FormulaC4H11ClO3
Molecular Weight142.58 g/mol
Exact Mass142.04
IUPAC Namebutane-1,1,1-triol;hydrochloride
SMILESCCCC(O)(O)O.Cl
InChIInChI=1S/C4H10O3.ClH/c1-2-3-4(5,6)7;/h5-7H,2-3H2,1H3;1H
InChIKeyZBSMRPPKMHDHHF-UHFFFAOYSA-N
XLogP-0.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.58
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-deuteriooxybutane-1,1-diol
CID 175729995
azane;3-ethylhexan-3-ol;hydrochloride
CID 175147879
triacontane-1,1,1-triol
CID 87376487
dodecane-1,1,1-triol
CID 22412604
bis(butane-1,1,1-triol);heptanoic acid
CID 174770865
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
1,1-bis(sulfanyl)pentane-1,2,2-triol
CID 89422410
tritriacontane-15,15,16,16-tetrol
CID 19863089
4-(2-cyclopropylethyl)heptan-4-ol
CID 106590631
hexane-1,6-diol;hexane-1,1,1-triol
CID 157140368
4-cyclopentylheptan-4-ol
CID 114865959
butane-1,1,1-triol;oxepan-2-one
CID 174756050

Frequently Asked Questions

What is the IUPAC name of butane-1,1,1-triol;hydrochloride?
The IUPAC name of butane-1,1,1-triol;hydrochloride (CID 140976874) is butane-1,1,1-triol;hydrochloride.
What is the SMILES notation for butane-1,1,1-triol;hydrochloride?
The canonical SMILES for butane-1,1,1-triol;hydrochloride is CCCC(O)(O)O.Cl.
What is the InChIKey of butane-1,1,1-triol;hydrochloride?
The InChIKey is ZBSMRPPKMHDHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3.ClH/c1-2-3-4(5,6)7;/h5-7H,2-3H2,1H3;1H.
What are the key properties of butane-1,1,1-triol;hydrochloride?
butane-1,1,1-triol;hydrochloride has a molecular weight of 142.58 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,1-triol;hydrochloride is sourced from PubChem (CID 140976874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).