(2S)-heptan-2-ol;hydrochloride

C7H17ClO — CID 141119609

IUPAC(2S)-heptan-2-ol;hydrochloride
SMILESCCCCC[C@H](C)O.Cl
InChIInChI=1S/C7H16O.ClH/c1-3-4-5-6-7(2)8;/h7-8H,3-6H2,1-2H3;1H/t7-;/m0./s1
InChIKeyBSXGJVMFCQIOJH-FJXQXJEOSA-N
MW152.67 g/mol
LogP2.37
Rot. Bonds4

About (2S)-heptan-2-ol;hydrochloride

(2S)-heptan-2-ol;hydrochloride (PubChem CID 141119609) has the molecular formula C7H17ClO and a molecular weight of 152.67 g/mol. Its IUPAC name is (2S)-heptan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-heptan-2-ol;hydrochloride
PubChem CID141119609
Molecular FormulaC7H17ClO
Molecular Weight152.67 g/mol
Exact Mass152.10
IUPAC Name(2S)-heptan-2-ol;hydrochloride
SMILESCCCCC[C@H](C)O.Cl
InChIInChI=1S/C7H16O.ClH/c1-3-4-5-6-7(2)8;/h7-8H,3-6H2,1-2H3;1H/t7-;/m0./s1
InChIKeyBSXGJVMFCQIOJH-FJXQXJEOSA-N
XLogP2.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.67
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-heptan-2-ol
CID 6992611
(2S)-octadecan-2-ol
CID 25022019
heptan-2-ol;hydroxylamine
CID 88625997
docosan-2-ol
CID 14151025
octan-2-ol
CID 20083
heptane;heptan-2-ol
CID 157400640
henicosan-2-ol
CID 14151023
methanamine;octadecan-2-ol;hydrochloride
CID 173318083
azane;tetradecan-2-ol
CID 172733454
octan-2-ol;vanadium
CID 175998662
sodium;hydride;nonan-2-ol
CID 174316439
sodium;dodecan-2-ol;hydride
CID 174187549

Frequently Asked Questions

What is the IUPAC name of (2S)-heptan-2-ol;hydrochloride?
The IUPAC name of (2S)-heptan-2-ol;hydrochloride (CID 141119609) is (2S)-heptan-2-ol;hydrochloride.
What is the SMILES notation for (2S)-heptan-2-ol;hydrochloride?
The canonical SMILES for (2S)-heptan-2-ol;hydrochloride is CCCCC[C@H](C)O.Cl.
What is the InChIKey of (2S)-heptan-2-ol;hydrochloride?
The InChIKey is BSXGJVMFCQIOJH-FJXQXJEOSA-N. The full InChI is InChI=1S/C7H16O.ClH/c1-3-4-5-6-7(2)8;/h7-8H,3-6H2,1-2H3;1H/t7-;/m0./s1.
What are the key properties of (2S)-heptan-2-ol;hydrochloride?
(2S)-heptan-2-ol;hydrochloride has a molecular weight of 152.67 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-heptan-2-ol;hydrochloride is sourced from PubChem (CID 141119609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).