1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol

C11H23ClO2 — CID 123933686

IUPAC1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol
SMILESCCC(C)C(C(O)CCl)C(C)(C)OC
InChIInChI=1S/C11H23ClO2/c1-6-8(2)10(9(13)7-12)11(3,4)14-5/h8-10,13H,6-7H2,1-5H3
InChIKeyYSTJUTDWCWBXAR-UHFFFAOYSA-N
MW222.76 g/mol
LogP2.67
Rot. Bonds6

About 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol

1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol (PubChem CID 123933686) has the molecular formula C11H23ClO2 and a molecular weight of 222.76 g/mol. Its IUPAC name is 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol
PubChem CID123933686
Molecular FormulaC11H23ClO2
Molecular Weight222.76 g/mol
Exact Mass222.14
IUPAC Name1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol
SMILESCCC(C)C(C(O)CCl)C(C)(C)OC
InChIInChI=1S/C11H23ClO2/c1-6-8(2)10(9(13)7-12)11(3,4)14-5/h8-10,13H,6-7H2,1-5H3
InChIKeyYSTJUTDWCWBXAR-UHFFFAOYSA-N
XLogP2.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-chloro-3-methyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-ol
CID 129235447
(2R,3S)-3-amino-1-chlorobutan-2-ol
CID 154700575
2-methoxy-N,2,4-trimethylhexan-3-amine
CID 79443902
(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride
CID 55298277
4-(aminomethyl)-2-methoxy-2-methylhexan-3-ol
CID 165445412
1,1-dimethoxy-2-methylpentane-1,3-diol
CID 175302560
2-bromo-2,5-dimethylheptan-4-ol
CID 18920894
(3R,4R)-3-methoxy-2,2,4-trimethylhexane
CID 177079402
(2S,3R)-3-methylpentan-2-ol
CID 6993006
1-(2,3-dimethylpentan-2-yloxy)propan-2-ol
CID 142712435
1-ethoxy-3-methoxy-3-methylbutan-2-ol
CID 79575165
3,5,7,7-tetramethyloctan-4-ol
CID 156689232

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol?
The IUPAC name of 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol (CID 123933686) is 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol.
What is the SMILES notation for 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol?
The canonical SMILES for 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol is CCC(C)C(C(O)CCl)C(C)(C)OC.
What is the InChIKey of 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol?
The InChIKey is YSTJUTDWCWBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO2/c1-6-8(2)10(9(13)7-12)11(3,4)14-5/h8-10,13H,6-7H2,1-5H3.
What are the key properties of 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol?
1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol has a molecular weight of 222.76 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methoxypropan-2-yl)-4-methylhexan-2-ol is sourced from PubChem (CID 123933686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).