butane-1,1-diol;octan-1-ol

C12H28O3 — CID 174828362

IUPACbutane-1,1-diol;octan-1-ol
SMILESCCCC(O)O.CCCCCCCCO
InChIInChI=1S/C8H18O.C4H10O2/c1-2-3-4-5-6-7-8-9;1-2-3-4(5)6/h9H,2-8H2,1H3;4-6H,2-3H2,1H3
InChIKeyPYIYONJXOLSYAT-UHFFFAOYSA-N
MW220.35 g/mol
LogP2.44
Rot. Bonds8

About butane-1,1-diol;octan-1-ol

butane-1,1-diol;octan-1-ol (PubChem CID 174828362) has the molecular formula C12H28O3 and a molecular weight of 220.35 g/mol. Its IUPAC name is butane-1,1-diol;octan-1-ol.

Molecular Properties

Compound Namebutane-1,1-diol;octan-1-ol
PubChem CID174828362
Molecular FormulaC12H28O3
Molecular Weight220.35 g/mol
Exact Mass220.20
IUPAC Namebutane-1,1-diol;octan-1-ol
SMILESCCCC(O)O.CCCCCCCCO
InChIInChI=1S/C8H18O.C4H10O2/c1-2-3-4-5-6-7-8-9;1-2-3-4(5)6/h9H,2-8H2,1H3;4-6H,2-3H2,1H3
InChIKeyPYIYONJXOLSYAT-UHFFFAOYSA-N
XLogP2.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
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dodecan-1-ol;tetradecan-1-ol
CID 21281432
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242
hexan-1-ol;nonane
CID 175106830
octan-1-ol;pentane-1,5-diol
CID 174867151

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;octan-1-ol?
The IUPAC name of butane-1,1-diol;octan-1-ol (CID 174828362) is butane-1,1-diol;octan-1-ol.
What is the SMILES notation for butane-1,1-diol;octan-1-ol?
The canonical SMILES for butane-1,1-diol;octan-1-ol is CCCC(O)O.CCCCCCCCO.
What is the InChIKey of butane-1,1-diol;octan-1-ol?
The InChIKey is PYIYONJXOLSYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H10O2/c1-2-3-4-5-6-7-8-9;1-2-3-4(5)6/h9H,2-8H2,1H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;octan-1-ol?
butane-1,1-diol;octan-1-ol has a molecular weight of 220.35 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;octan-1-ol is sourced from PubChem (CID 174828362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).