2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid

C20H46O11 — CID 173046778

IUPAC2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCCCOC(CO)CCCC.OCCO.OCCO.OCCO
InChIInChI=1S/C10H22O2.C4H6O3.3C2H6O2/c1-3-5-7-10(9-11)12-8-6-4-2;1-3(5)2-4(6)7;3*3-1-2-4/h10-11H,3-9H2,1-2H3;2H2,1H3,(H,6,7);3*3-4H,1-2H2
InChIKeyZYWYBWARVVUNKK-UHFFFAOYSA-N
MW462.58 g/mol
LogP-0.68
Rot. Bonds13

About 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid

2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid (PubChem CID 173046778) has the molecular formula C20H46O11 and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid.

Molecular Properties

Compound Name2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid
PubChem CID173046778
Molecular FormulaC20H46O11
Molecular Weight462.58 g/mol
Exact Mass462.30
IUPAC Name2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCCCOC(CO)CCCC.OCCO.OCCO.OCCO
InChIInChI=1S/C10H22O2.C4H6O3.3C2H6O2/c1-3-5-7-10(9-11)12-8-6-4-2;1-3(5)2-4(6)7;3*3-1-2-4/h10-11H,3-9H2,1-2H3;2H2,1H3,(H,6,7);3*3-4H,1-2H2
InChIKeyZYWYBWARVVUNKK-UHFFFAOYSA-N
XLogP-0.68
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 5-0.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-methoxyhexan-1-ol
CID 71318556
2-tetradecoxydecan-1-ol
CID 155667265
2-dodecoxytridecan-1-ol
CID 23171962
1,1-dibutoxypentane-2,4-dione
CID 57169461
2-(3-hydroxypropoxy)pentan-1-ol
CID 150485791
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312
2-methoxyhexan-1-ol
CID 12754599
hexane-1,1-diol;bis(3-oxobutanoic acid)
CID 87268743
12-butoxyoctadecan-1-ol
CID 139752074
4-pentadecan-8-yloxybutanoic acid
CID 138728813
5-docosan-5-yloxypentan-1-ol
CID 139884775
15-tetradecoxyoctacosanoic acid
CID 123678388

Frequently Asked Questions

What is the IUPAC name of 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid?
The IUPAC name of 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid (CID 173046778) is 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid.
What is the SMILES notation for 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid?
The canonical SMILES for 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid is CC(=O)CC(=O)O.CCCCOC(CO)CCCC.OCCO.OCCO.OCCO.
What is the InChIKey of 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid?
The InChIKey is ZYWYBWARVVUNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.C4H6O3.3C2H6O2/c1-3-5-7-10(9-11)12-8-6-4-2;1-3(5)2-4(6)7;3*3-1-2-4/h10-11H,3-9H2,1-2H3;2H2,1H3,(H,6,7);3*3-4H,1-2H2.
What are the key properties of 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid?
2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid has a molecular weight of 462.58 g/mol, XLogP of -0.68, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid is sourced from PubChem (CID 173046778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).