butan-1-ol;1-butoxybutane

C12H28O2 — CID 19700093

IUPACbutan-1-ol;1-butoxybutane
SMILESCCCCO.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H10O/c1-3-5-7-9-8-6-4-2;1-2-3-4-5/h3-8H2,1-2H3;5H,2-4H2,1H3
InChIKeyBUYXXGULLZHZAI-UHFFFAOYSA-N
MW204.35 g/mol
LogP3.38
Rot. Bonds8

About butan-1-ol;1-butoxybutane

butan-1-ol;1-butoxybutane (PubChem CID 19700093) has the molecular formula C12H28O2 and a molecular weight of 204.35 g/mol. Its IUPAC name is butan-1-ol;1-butoxybutane.

Molecular Properties

Compound Namebutan-1-ol;1-butoxybutane
PubChem CID19700093
Molecular FormulaC12H28O2
Molecular Weight204.35 g/mol
Exact Mass204.21
IUPAC Namebutan-1-ol;1-butoxybutane
SMILESCCCCO.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H10O/c1-3-5-7-9-8-6-4-2;1-2-3-4-5/h3-8H2,1-2H3;5H,2-4H2,1H3
InChIKeyBUYXXGULLZHZAI-UHFFFAOYSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
2-butoxyethanol
CID 8133
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
2-(2-butoxyethoxy)ethanol;ethane-1,2-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174801063
2-(2-butoxyethoxy)ethanol;ethane-1,2-diol
CID 18459544
5-octoxypentan-1-ol
CID 22407981
9-nonoxynonan-1-ol
CID 57318642
2-butoxyethanol;molecular nitrogen
CID 86737982
acetic acid;3-butoxypropan-1-ol
CID 71441465
acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;1-propoxybutane
CID 175100397

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;1-butoxybutane?
The IUPAC name of butan-1-ol;1-butoxybutane (CID 19700093) is butan-1-ol;1-butoxybutane.
What is the SMILES notation for butan-1-ol;1-butoxybutane?
The canonical SMILES for butan-1-ol;1-butoxybutane is CCCCO.CCCCOCCCC.
What is the InChIKey of butan-1-ol;1-butoxybutane?
The InChIKey is BUYXXGULLZHZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H10O/c1-3-5-7-9-8-6-4-2;1-2-3-4-5/h3-8H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;1-butoxybutane?
butan-1-ol;1-butoxybutane has a molecular weight of 204.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;1-butoxybutane is sourced from PubChem (CID 19700093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).