1-Octanol

C8H18O — CID 957

IUPACoctan-1-ol
SMILESCCCCCCCCO
InChIInChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKeyKBPLFHHGFOOTCA-UHFFFAOYSA-N
MW130.23 g/mol
LogP3.00
Rot. Bonds6

About 1-Octanol

1-Octanol (PubChem CID 957) has the molecular formula C8H18O and a molecular weight of 130.23 g/mol. Its IUPAC name is octan-1-ol.

Molecular Properties

Compound Name1-Octanol
PubChem CID957
Molecular FormulaC8H18O
Molecular Weight130.23 g/mol
Exact Mass130.14
IUPAC Nameoctan-1-ol
SMILESCCCCCCCCO
InChIInChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKeyKBPLFHHGFOOTCA-UHFFFAOYSA-N
XLogP3.00
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity43

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Dodecanol
CID 8193
1-Tetradecanol
CID 8209
Behenyl Alcohol
CID 12620
Stearyl Alcohol
CID 8221
1-Decanol
CID 8174
Cetyl Alcohol
CID 2682
2-Octanol
CID 20083
Heptanol
CID 8129
1-Tridecanol
CID 8207
1-Undecanol
CID 8184
1-Nonanol
CID 8914
1-Heptadecanol
CID 15076

Frequently Asked Questions

What is the IUPAC name of 1-Octanol?
The IUPAC name of 1-Octanol (CID 957) is octan-1-ol.
What is the SMILES notation for 1-Octanol?
The canonical SMILES for 1-Octanol is CCCCCCCCO.
What is the InChIKey of 1-Octanol?
The InChIKey is KBPLFHHGFOOTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3.
What are the key properties of 1-Octanol?
1-Octanol has a molecular weight of 130.23 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Octanol is sourced from PubChem (CID 957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).