1-chloro-2-methylheptan-3-ol

C8H17ClO — CID 18921197

IUPAC1-chloro-2-methylheptan-3-ol
SMILESCCCCC(O)C(C)CCl
InChIInChI=1S/C8H17ClO/c1-3-4-5-8(10)7(2)6-9/h7-8,10H,3-6H2,1-2H3
InChIKeyGUEAHNQYDMHCCO-UHFFFAOYSA-N
MW164.68 g/mol
LogP2.41
Rot. Bonds5

About 1-chloro-2-methylheptan-3-ol

1-chloro-2-methylheptan-3-ol (PubChem CID 18921197) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is 1-chloro-2-methylheptan-3-ol.

Molecular Properties

Compound Name1-chloro-2-methylheptan-3-ol
PubChem CID18921197
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Name1-chloro-2-methylheptan-3-ol
SMILESCCCCC(O)C(C)CCl
InChIInChI=1S/C8H17ClO/c1-3-4-5-8(10)7(2)6-9/h7-8,10H,3-6H2,1-2H3
InChIKeyGUEAHNQYDMHCCO-UHFFFAOYSA-N
XLogP2.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylheptan-3-ol?
The IUPAC name of 1-chloro-2-methylheptan-3-ol (CID 18921197) is 1-chloro-2-methylheptan-3-ol.
What is the SMILES notation for 1-chloro-2-methylheptan-3-ol?
The canonical SMILES for 1-chloro-2-methylheptan-3-ol is CCCCC(O)C(C)CCl.
What is the InChIKey of 1-chloro-2-methylheptan-3-ol?
The InChIKey is GUEAHNQYDMHCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO/c1-3-4-5-8(10)7(2)6-9/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 1-chloro-2-methylheptan-3-ol?
1-chloro-2-methylheptan-3-ol has a molecular weight of 164.68 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylheptan-3-ol is sourced from PubChem (CID 18921197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).