1-chlorooctane;pentan-1-ol

C13H29ClO — CID 22768543

IUPAC1-chlorooctane;pentan-1-ol
SMILESCCCCCCCCCl.CCCCCO
InChIInChI=1S/C8H17Cl.C5H12O/c1-2-3-4-5-6-7-8-9;1-2-3-4-5-6/h2-8H2,1H3;6H,2-5H2,1H3
InChIKeySBMORNLZMGTENO-UHFFFAOYSA-N
MW236.83 g/mol
LogP4.75
Rot. Bonds9

About 1-chlorooctane;pentan-1-ol

1-chlorooctane;pentan-1-ol (PubChem CID 22768543) has the molecular formula C13H29ClO and a molecular weight of 236.83 g/mol. Its IUPAC name is 1-chlorooctane;pentan-1-ol.

Molecular Properties

Compound Name1-chlorooctane;pentan-1-ol
PubChem CID22768543
Molecular FormulaC13H29ClO
Molecular Weight236.83 g/mol
Exact Mass236.19
IUPAC Name1-chlorooctane;pentan-1-ol
SMILESCCCCCCCCCl.CCCCCO
InChIInChI=1S/C8H17Cl.C5H12O/c1-2-3-4-5-6-7-8-9;1-2-3-4-5-6/h2-8H2,1H3;6H,2-5H2,1H3
InChIKeySBMORNLZMGTENO-UHFFFAOYSA-N
XLogP4.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorooctane;pentan-1-ol?
The IUPAC name of 1-chlorooctane;pentan-1-ol (CID 22768543) is 1-chlorooctane;pentan-1-ol.
What is the SMILES notation for 1-chlorooctane;pentan-1-ol?
The canonical SMILES for 1-chlorooctane;pentan-1-ol is CCCCCCCCCl.CCCCCO.
What is the InChIKey of 1-chlorooctane;pentan-1-ol?
The InChIKey is SBMORNLZMGTENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl.C5H12O/c1-2-3-4-5-6-7-8-9;1-2-3-4-5-6/h2-8H2,1H3;6H,2-5H2,1H3.
What are the key properties of 1-chlorooctane;pentan-1-ol?
1-chlorooctane;pentan-1-ol has a molecular weight of 236.83 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorooctane;pentan-1-ol is sourced from PubChem (CID 22768543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).