1,2-dichlorooctan-3-ol

C8H16Cl2O — CID 18921135

IUPAC1,2-dichlorooctan-3-ol
SMILESCCCCCC(O)C(Cl)CCl
InChIInChI=1S/C8H16Cl2O/c1-2-3-4-5-8(11)7(10)6-9/h7-8,11H,2-6H2,1H3
InChIKeyNDLOKMKXYRIMSK-UHFFFAOYSA-N
MW199.12 g/mol
LogP2.77
Rot. Bonds6

About 1,2-dichlorooctan-3-ol

1,2-dichlorooctan-3-ol (PubChem CID 18921135) has the molecular formula C8H16Cl2O and a molecular weight of 199.12 g/mol. Its IUPAC name is 1,2-dichlorooctan-3-ol.

Molecular Properties

Compound Name1,2-dichlorooctan-3-ol
PubChem CID18921135
Molecular FormulaC8H16Cl2O
Molecular Weight199.12 g/mol
Exact Mass198.06
IUPAC Name1,2-dichlorooctan-3-ol
SMILESCCCCCC(O)C(Cl)CCl
InChIInChI=1S/C8H16Cl2O/c1-2-3-4-5-8(11)7(10)6-9/h7-8,11H,2-6H2,1H3
InChIKeyNDLOKMKXYRIMSK-UHFFFAOYSA-N
XLogP2.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 52.77
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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Related Compounds

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(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
1-chlorononadecan-2-ol
CID 54013510
(2R)-1-chlorooctan-2-ol
CID 12575177
(9R,10S)-10-chloro-9-hydroxyoctadecanoic acid
CID 121231139
(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
CID 122201337
10-chloro-9-hydroxyoctadecanoic acid
CID 3014115
pentadecane-4,5-diol
CID 103454846
1,1-dichlorohexan-2-ol
CID 11019309
1-chlorohexadecan-1-ol
CID 87967130

Frequently Asked Questions

What is the IUPAC name of 1,2-dichlorooctan-3-ol?
The IUPAC name of 1,2-dichlorooctan-3-ol (CID 18921135) is 1,2-dichlorooctan-3-ol.
What is the SMILES notation for 1,2-dichlorooctan-3-ol?
The canonical SMILES for 1,2-dichlorooctan-3-ol is CCCCCC(O)C(Cl)CCl.
What is the InChIKey of 1,2-dichlorooctan-3-ol?
The InChIKey is NDLOKMKXYRIMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O/c1-2-3-4-5-8(11)7(10)6-9/h7-8,11H,2-6H2,1H3.
What are the key properties of 1,2-dichlorooctan-3-ol?
1,2-dichlorooctan-3-ol has a molecular weight of 199.12 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichlorooctan-3-ol is sourced from PubChem (CID 18921135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).