(2S)-1-chloro-4-methylpentan-2-ol

C6H13ClO — CID 641049

IUPAC(2S)-1-chloro-4-methylpentan-2-ol
SMILESCC(C)C[C@H](O)CCl
InChIInChI=1S/C6H13ClO/c1-5(2)3-6(8)4-7/h5-6,8H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyORMLBVVDWANTSH-LURJTMIESA-N
MW136.62 g/mol
LogP1.63
Rot. Bonds3

About (2S)-1-chloro-4-methylpentan-2-ol

(2S)-1-chloro-4-methylpentan-2-ol (PubChem CID 641049) has the molecular formula C6H13ClO and a molecular weight of 136.62 g/mol. Its IUPAC name is (2S)-1-chloro-4-methylpentan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-4-methylpentan-2-ol
PubChem CID641049
Molecular FormulaC6H13ClO
Molecular Weight136.62 g/mol
Exact Mass136.07
IUPAC Name(2S)-1-chloro-4-methylpentan-2-ol
SMILESCC(C)C[C@H](O)CCl
InChIInChI=1S/C6H13ClO/c1-5(2)3-6(8)4-7/h5-6,8H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyORMLBVVDWANTSH-LURJTMIESA-N
XLogP1.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.62
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R,6R)-2,8-dimethylnonane-4,6-diol
CID 15640449
1-chloro-3-(18F)fluoropropan-2-ol
CID 59622889
(2S)-4-methylpentane-1,2-diol;sulfane
CID 159079830
1-chloro-2-methylpropane;methanol
CID 88619830
3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione
CID 45378845
1-chloro-2,3,5-trimethylhexane
CID 130519679
(3R,5R)-2,7-dimethyloctane-3,5-diol
CID 14895751
(2R)-1-chloro-3-(propan-2-ylamino)propan-2-ol
CID 12624614
2,6-dimethylheptan-4-ol;methane;2-methyl-1-(2-methylpropoxy)propane
CID 158712892
(4R,6R)-2,6-dimethyloct-7-en-4-ol
CID 92953759
(4S)-6-methylheptane-1,4-diol
CID 88522325
2-chloro-5-methylhexan-3-ol
CID 116863615

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-4-methylpentan-2-ol?
The IUPAC name of (2S)-1-chloro-4-methylpentan-2-ol (CID 641049) is (2S)-1-chloro-4-methylpentan-2-ol.
What is the SMILES notation for (2S)-1-chloro-4-methylpentan-2-ol?
The canonical SMILES for (2S)-1-chloro-4-methylpentan-2-ol is CC(C)C[C@H](O)CCl.
What is the InChIKey of (2S)-1-chloro-4-methylpentan-2-ol?
The InChIKey is ORMLBVVDWANTSH-LURJTMIESA-N. The full InChI is InChI=1S/C6H13ClO/c1-5(2)3-6(8)4-7/h5-6,8H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-1-chloro-4-methylpentan-2-ol?
(2S)-1-chloro-4-methylpentan-2-ol has a molecular weight of 136.62 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-4-methylpentan-2-ol is sourced from PubChem (CID 641049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).