3-bromo-2-methylheptadecan-2-ol

C18H37BrO — CID 141275323

IUPAC3-bromo-2-methylheptadecan-2-ol
SMILESCCCCCCCCCCCCCCC(Br)C(C)(C)O
InChIInChI=1S/C18H37BrO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)20/h17,20H,4-16H2,1-3H3
InChIKeyYOTOHTBVBQVBEW-UHFFFAOYSA-N
MW349.40 g/mol
LogP6.61
Rot. Bonds14

About 3-bromo-2-methylheptadecan-2-ol

3-bromo-2-methylheptadecan-2-ol (PubChem CID 141275323) has the molecular formula C18H37BrO and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-bromo-2-methylheptadecan-2-ol.

Molecular Properties

Compound Name3-bromo-2-methylheptadecan-2-ol
PubChem CID141275323
Molecular FormulaC18H37BrO
Molecular Weight349.40 g/mol
Exact Mass348.20
IUPAC Name3-bromo-2-methylheptadecan-2-ol
SMILESCCCCCCCCCCCCCCC(Br)C(C)(C)O
InChIInChI=1S/C18H37BrO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)20/h17,20H,4-16H2,1-3H3
InChIKeyYOTOHTBVBQVBEW-UHFFFAOYSA-N
XLogP6.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.40
LogP ≤ 56.61
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

2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
(2R)-2-bromo-1,1,1-trifluorodecane
CID 98120472
2,2,3-tribromodecan-1-ol
CID 141280818
5,6-dibromo-5-butyltetradecane
CID 151305284
3-ethyl-2-methylundecan-2-ol
CID 91236413
2-hexyl-3-methylbutane-1,3-diol
CID 174875016
1-bromohexadecan-1-ol
CID 22463419
2-sulfanyldecane-1,1,1-triol
CID 150142585
2-iodononane-1,1,1-triol
CID 154405287
6-bromopentadecane
CID 86639780
12-bromodotriacontane
CID 122613066

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylheptadecan-2-ol?
The IUPAC name of 3-bromo-2-methylheptadecan-2-ol (CID 141275323) is 3-bromo-2-methylheptadecan-2-ol.
What is the SMILES notation for 3-bromo-2-methylheptadecan-2-ol?
The canonical SMILES for 3-bromo-2-methylheptadecan-2-ol is CCCCCCCCCCCCCCC(Br)C(C)(C)O.
What is the InChIKey of 3-bromo-2-methylheptadecan-2-ol?
The InChIKey is YOTOHTBVBQVBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37BrO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)20/h17,20H,4-16H2,1-3H3.
What are the key properties of 3-bromo-2-methylheptadecan-2-ol?
3-bromo-2-methylheptadecan-2-ol has a molecular weight of 349.40 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylheptadecan-2-ol is sourced from PubChem (CID 141275323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).