(2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol

C9H16BrClO — CID 122227355

IUPAC(2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol
SMILESCC(C)=CCC[C@](Cl)(CO)CBr
InChIInChI=1S/C9H16BrClO/c1-8(2)4-3-5-9(11,6-10)7-12/h4,12H,3,5-7H2,1-2H3/t9-/m1/s1
InChIKeyNJRUJTIZKTVCCB-SECBINFHSA-N
MW255.58 g/mol
LogP3.10
Rot. Bonds5

About (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol

(2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol (PubChem CID 122227355) has the molecular formula C9H16BrClO and a molecular weight of 255.58 g/mol. Its IUPAC name is (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol.

Molecular Properties

Compound Name(2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol
PubChem CID122227355
Molecular FormulaC9H16BrClO
Molecular Weight255.58 g/mol
Exact Mass254.01
IUPAC Name(2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol
SMILESCC(C)=CCC[C@](Cl)(CO)CBr
InChIInChI=1S/C9H16BrClO/c1-8(2)4-3-5-9(11,6-10)7-12/h4,12H,3,5-7H2,1-2H3/t9-/m1/s1
InChIKeyNJRUJTIZKTVCCB-SECBINFHSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 53.10
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 (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol?
The IUPAC name of (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol (CID 122227355) is (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol.
What is the SMILES notation for (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol?
The canonical SMILES for (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol is CC(C)=CCC[C@](Cl)(CO)CBr.
What is the InChIKey of (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol?
The InChIKey is NJRUJTIZKTVCCB-SECBINFHSA-N. The full InChI is InChI=1S/C9H16BrClO/c1-8(2)4-3-5-9(11,6-10)7-12/h4,12H,3,5-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol?
(2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol has a molecular weight of 255.58 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bromomethyl)-2-chloro-6-methylhept-5-en-1-ol is sourced from PubChem (CID 122227355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).