(2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol

C14H18N2O — CID 178185665

IUPAC(2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](C)n1cnc2ccccc21
InChIInChI=1S/C14H18N2O/c1-4-9-14(3,17)11(2)16-10-15-12-7-5-6-8-13(12)16/h4-8,10-11,17H,1,9H2,2-3H3/t11-,14+/m1/s1
InChIKeyAFFZJOWFQUCFBB-RISCZKNCSA-N
MW230.31 g/mol
LogP2.92
Rot. Bonds4

About (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol

(2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol (PubChem CID 178185665) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol
PubChem CID178185665
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](C)n1cnc2ccccc21
InChIInChI=1S/C14H18N2O/c1-4-9-14(3,17)11(2)16-10-15-12-7-5-6-8-13(12)16/h4-8,10-11,17H,1,9H2,2-3H3/t11-,14+/m1/s1
InChIKeyAFFZJOWFQUCFBB-RISCZKNCSA-N
XLogP2.92
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol?
The IUPAC name of (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol (CID 178185665) is (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol.
What is the SMILES notation for (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol?
The canonical SMILES for (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol is C=CC[C@](C)(O)[C@@H](C)n1cnc2ccccc21.
What is the InChIKey of (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol?
The InChIKey is AFFZJOWFQUCFBB-RISCZKNCSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-9-14(3,17)11(2)16-10-15-12-7-5-6-8-13(12)16/h4-8,10-11,17H,1,9H2,2-3H3/t11-,14+/m1/s1.
What are the key properties of (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol?
(2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol has a molecular weight of 230.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(benzimidazol-1-yl)-3-methylhex-5-en-3-ol is sourced from PubChem (CID 178185665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).