1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol

C19H44O4 — CID 19043654

IUPAC1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol
SMILESCC(O)CO.CCCCC(CC)CO.CCCCOCCCC
InChIInChI=1S/2C8H18O.C3H8O2/c1-3-5-6-8(4-2)7-9;1-3-5-7-9-8-6-4-2;1-3(5)2-4/h8-9H,3-7H2,1-2H3;3-8H2,1-2H3;3-5H,2H2,1H3
InChIKeyHZRPSNLFCYRHMM-UHFFFAOYSA-N
MW336.56 g/mol
LogP4.16
Rot. Bonds12

About 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol

1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol (PubChem CID 19043654) has the molecular formula C19H44O4 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol.

Molecular Properties

Compound Name1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol
PubChem CID19043654
Molecular FormulaC19H44O4
Molecular Weight336.56 g/mol
Exact Mass336.32
IUPAC Name1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol
SMILESCC(O)CO.CCCCC(CC)CO.CCCCOCCCC
InChIInChI=1S/2C8H18O.C3H8O2/c1-3-5-6-8(4-2)7-9;1-3-5-7-9-8-6-4-2;1-3(5)2-4/h8-9H,3-7H2,1-2H3;3-8H2,1-2H3;3-5H,2H2,1H3
InChIKeyHZRPSNLFCYRHMM-UHFFFAOYSA-N
XLogP4.16
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxypropoxy)butane;propane-1,2-diol
CID 87596955
2-(4-butoxybutyl)propane-1,3-diol
CID 168858104
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288
2-ethylhexan-1-ol;iron
CID 22477032
2-ethylhexan-1-ol;zirconium;trihydrochloride
CID 173397810
CID 159249113
CID 159249113
butan-2-ol;2-butoxyethanol
CID 118377400
2-(butoxymethyl)butan-1-ol
CID 20660357
2-ethylhexan-1-ol;trichlorotitanium
CID 22251739
2-ethylhexan-1-ol;2-hexyloctan-1-ol
CID 146216303
2-ethyldodecan-1-ol
CID 545553

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol?
The IUPAC name of 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol (CID 19043654) is 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol.
What is the SMILES notation for 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol?
The canonical SMILES for 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol is CC(O)CO.CCCCC(CC)CO.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol?
The InChIKey is HZRPSNLFCYRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O.C3H8O2/c1-3-5-6-8(4-2)7-9;1-3-5-7-9-8-6-4-2;1-3(5)2-4/h8-9H,3-7H2,1-2H3;3-8H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol?
1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol has a molecular weight of 336.56 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;2-ethylhexan-1-ol;propane-1,2-diol is sourced from PubChem (CID 19043654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).