2-chloro-4-methylheptan-1-ol

C8H17ClO — CID 175124867

IUPAC2-chloro-4-methylheptan-1-ol
SMILESCCCC(C)CC(Cl)CO
InChIInChI=1S/C8H17ClO/c1-3-4-7(2)5-8(9)6-10/h7-8,10H,3-6H2,1-2H3
InChIKeyVTUTWQGTVOAVBZ-UHFFFAOYSA-N
MW164.68 g/mol
LogP2.41
Rot. Bonds5

About 2-chloro-4-methylheptan-1-ol

2-chloro-4-methylheptan-1-ol (PubChem CID 175124867) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is 2-chloro-4-methylheptan-1-ol.

Molecular Properties

Compound Name2-chloro-4-methylheptan-1-ol
PubChem CID175124867
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Name2-chloro-4-methylheptan-1-ol
SMILESCCCC(C)CC(Cl)CO
InChIInChI=1S/C8H17ClO/c1-3-4-7(2)5-8(9)6-10/h7-8,10H,3-6H2,1-2H3
InChIKeyVTUTWQGTVOAVBZ-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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Related Compounds

2-[(2R,4R)-2,4-dimethylheptyl]propane-1,3-diol
CID 10655741
2-chloro-4-methylpentan-1-ol
CID 13050114
azane;2-methylpentan-1-ol;dihydrochloride
CID 174415462
(6R)-6-chloro-4-methyloctan-1-ol
CID 88596196
magnesium;hydride;2-methylpentan-1-ol;hydrochloride
CID 174286347
4,6,8,10-tetramethyltridecan-1-ol
CID 172545129
4-methylheptane
CID 11512
4-methylheptane
CID 91413347
2-methylpentan-1-ol;4-methylpentan-2-ol
CID 160710819
5-methyloctan-3-ol
CID 19931017
3,5,7,9,11,13,15-heptamethyloctadecane
CID 20645188
2,4,6,8,10,12-hexamethylpentadecane
CID 15607000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylheptan-1-ol?
The IUPAC name of 2-chloro-4-methylheptan-1-ol (CID 175124867) is 2-chloro-4-methylheptan-1-ol.
What is the SMILES notation for 2-chloro-4-methylheptan-1-ol?
The canonical SMILES for 2-chloro-4-methylheptan-1-ol is CCCC(C)CC(Cl)CO.
What is the InChIKey of 2-chloro-4-methylheptan-1-ol?
The InChIKey is VTUTWQGTVOAVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO/c1-3-4-7(2)5-8(9)6-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-chloro-4-methylheptan-1-ol?
2-chloro-4-methylheptan-1-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 2-chloro-4-methylheptan-1-ol is sourced from PubChem (CID 175124867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).