butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate

C26H59ClO4 — CID 165054188

IUPACbutane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate
SMILESCCC(C)Cl.CCC(C)O.CCCC.CCCC(O)CC.CCCCC(C)OC(C)=O
InChIInChI=1S/C8H16O2.C6H14O.C4H9Cl.C4H10O.C4H10/c1-4-5-6-7(2)10-8(3)9;1-3-5-6(7)4-2;2*1-3-4(2)5;1-3-4-2/h7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3
InChIKeyQDIYLXLCBMCJCC-UHFFFAOYSA-N
MW471.21 g/mol
LogP8.29
Rot. Bonds10

About butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate

butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate (PubChem CID 165054188) has the molecular formula C26H59ClO4 and a molecular weight of 471.21 g/mol. Its IUPAC name is butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate.

Molecular Properties

Compound Namebutane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate
PubChem CID165054188
Molecular FormulaC26H59ClO4
Molecular Weight471.21 g/mol
Exact Mass470.41
IUPAC Namebutane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate
SMILESCCC(C)Cl.CCC(C)O.CCCC.CCCC(O)CC.CCCCC(C)OC(C)=O
InChIInChI=1S/C8H16O2.C6H14O.C4H9Cl.C4H10O.C4H10/c1-4-5-6-7(2)10-8(3)9;1-3-5-6(7)4-2;2*1-3-4(2)5;1-3-4-2/h7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3
InChIKeyQDIYLXLCBMCJCC-UHFFFAOYSA-N
XLogP8.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.21
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate with MolForge

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Related Compounds

hexan-2-yl acetate;methane
CID 159910641
5-hydroxyheptan-2-yl acetate
CID 22892695
pentacosan-2-yl acetate
CID 173416941
4-hydroxyoctan-2-yl acetate
CID 21337080
azane;pentan-2-yl acetate
CID 174372937
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
1-hexan-2-yloxyethyl acetate
CID 87208887
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
hexan-2-yl acetate;3-methoxybutyl acetate
CID 161348178
sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
CID 169429700
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
butan-2-ol;butan-2-yl acetate;(E)-but-2-ene
CID 167575507

Frequently Asked Questions

What is the IUPAC name of butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate?
The IUPAC name of butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate (CID 165054188) is butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate.
What is the SMILES notation for butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate?
The canonical SMILES for butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate is CCC(C)Cl.CCC(C)O.CCCC.CCCC(O)CC.CCCCC(C)OC(C)=O.
What is the InChIKey of butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate?
The InChIKey is QDIYLXLCBMCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H14O.C4H9Cl.C4H10O.C4H10/c1-4-5-6-7(2)10-8(3)9;1-3-5-6(7)4-2;2*1-3-4(2)5;1-3-4-2/h7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate?
butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate has a molecular weight of 471.21 g/mol, XLogP of 8.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butan-2-ol;2-chlorobutane;hexan-3-ol;hexan-2-yl acetate is sourced from PubChem (CID 165054188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).