3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol

C11H23ClO2 — CID 91250027

IUPAC3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol
SMILESCCCC(C)(CC)OCC(Cl)C(C)O
InChIInChI=1S/C11H23ClO2/c1-5-7-11(4,6-2)14-8-10(12)9(3)13/h9-10,13H,5-8H2,1-4H3
InChIKeyZUNVBMDVODTPSK-UHFFFAOYSA-N
MW222.76 g/mol
LogP2.96
Rot. Bonds7

About 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol

3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol (PubChem CID 91250027) has the molecular formula C11H23ClO2 and a molecular weight of 222.76 g/mol. Its IUPAC name is 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol.

Molecular Properties

Compound Name3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol
PubChem CID91250027
Molecular FormulaC11H23ClO2
Molecular Weight222.76 g/mol
Exact Mass222.14
IUPAC Name3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol
SMILESCCCC(C)(CC)OCC(Cl)C(C)O
InChIInChI=1S/C11H23ClO2/c1-5-7-11(4,6-2)14-8-10(12)9(3)13/h9-10,13H,5-8H2,1-4H3
InChIKeyZUNVBMDVODTPSK-UHFFFAOYSA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol?
The IUPAC name of 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol (CID 91250027) is 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol.
What is the SMILES notation for 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol?
The canonical SMILES for 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol is CCCC(C)(CC)OCC(Cl)C(C)O.
What is the InChIKey of 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol?
The InChIKey is ZUNVBMDVODTPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO2/c1-5-7-11(4,6-2)14-8-10(12)9(3)13/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol?
3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol has a molecular weight of 222.76 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylhexan-3-yloxy)butan-2-ol is sourced from PubChem (CID 91250027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).