1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol

C9H16Cl2O — CID 23207997

IUPAC1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol
SMILESC=CC(C)C(O)C(C)(CCl)CCl
InChIInChI=1S/C9H16Cl2O/c1-4-7(2)8(12)9(3,5-10)6-11/h4,7-8,12H,1,5-6H2,2-3H3
InChIKeyQGQIFHVVDMRTIQ-UHFFFAOYSA-N
MW211.13 g/mol
LogP2.65
Rot. Bonds5

About 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol

1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol (PubChem CID 23207997) has the molecular formula C9H16Cl2O and a molecular weight of 211.13 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol
PubChem CID23207997
Molecular FormulaC9H16Cl2O
Molecular Weight211.13 g/mol
Exact Mass210.06
IUPAC Name1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol
SMILESC=CC(C)C(O)C(C)(CCl)CCl
InChIInChI=1S/C9H16Cl2O/c1-4-7(2)8(12)9(3,5-10)6-11/h4,7-8,12H,1,5-6H2,2-3H3
InChIKeyQGQIFHVVDMRTIQ-UHFFFAOYSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol?
The IUPAC name of 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol (CID 23207997) is 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol?
The canonical SMILES for 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol is C=CC(C)C(O)C(C)(CCl)CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol?
The InChIKey is QGQIFHVVDMRTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O/c1-4-7(2)8(12)9(3,5-10)6-11/h4,7-8,12H,1,5-6H2,2-3H3.
What are the key properties of 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol?
1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol has a molecular weight of 211.13 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol is sourced from PubChem (CID 23207997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).