3-(dichloromethyl)octan-1-ol

C9H18Cl2O — CID 87214929

IUPAC3-(dichloromethyl)octan-1-ol
SMILESCCCCCC(CCO)C(Cl)Cl
InChIInChI=1S/C9H18Cl2O/c1-2-3-4-5-8(6-7-12)9(10)11/h8-9,12H,2-7H2,1H3
InChIKeyNFEUJKFZARYTKW-UHFFFAOYSA-N
MW213.15 g/mol
LogP3.37
Rot. Bonds7

About 3-(dichloromethyl)octan-1-ol

3-(dichloromethyl)octan-1-ol (PubChem CID 87214929) has the molecular formula C9H18Cl2O and a molecular weight of 213.15 g/mol. Its IUPAC name is 3-(dichloromethyl)octan-1-ol.

Molecular Properties

Compound Name3-(dichloromethyl)octan-1-ol
PubChem CID87214929
Molecular FormulaC9H18Cl2O
Molecular Weight213.15 g/mol
Exact Mass212.07
IUPAC Name3-(dichloromethyl)octan-1-ol
SMILESCCCCCC(CCO)C(Cl)Cl
InChIInChI=1S/C9H18Cl2O/c1-2-3-4-5-8(6-7-12)9(10)11/h8-9,12H,2-7H2,1H3
InChIKeyNFEUJKFZARYTKW-UHFFFAOYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 53.37
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

3-octyl-4-propylhexane-1,6-diol
CID 154092864
2-heptacosan-14-ylbutane-1,4-diol
CID 89333214
3-butylnonane-1,4-diol
CID 87416344
butan-1-ol;1,1-dichloroheptane
CID 88631006
4-ethylnonadecane-1,3-diol
CID 57082750
3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride
CID 88511699
3-pentylundecan-1-ol
CID 118576679
3-octyltridecan-1-ol
CID 13109029
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
(3S)-3-methylnonacosan-1-ol
CID 10836783
3-butylundecan-1-ol
CID 13109026

Frequently Asked Questions

What is the IUPAC name of 3-(dichloromethyl)octan-1-ol?
The IUPAC name of 3-(dichloromethyl)octan-1-ol (CID 87214929) is 3-(dichloromethyl)octan-1-ol.
What is the SMILES notation for 3-(dichloromethyl)octan-1-ol?
The canonical SMILES for 3-(dichloromethyl)octan-1-ol is CCCCCC(CCO)C(Cl)Cl.
What is the InChIKey of 3-(dichloromethyl)octan-1-ol?
The InChIKey is NFEUJKFZARYTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2O/c1-2-3-4-5-8(6-7-12)9(10)11/h8-9,12H,2-7H2,1H3.
What are the key properties of 3-(dichloromethyl)octan-1-ol?
3-(dichloromethyl)octan-1-ol has a molecular weight of 213.15 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dichloromethyl)octan-1-ol is sourced from PubChem (CID 87214929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).