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

C13H25NO — CID 178185656

IUPAC(2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](C)N1CCCCCC1
InChIInChI=1S/C13H25NO/c1-4-9-13(3,15)12(2)14-10-7-5-6-8-11-14/h4,12,15H,1,5-11H2,2-3H3/t12-,13+/m1/s1
InChIKeyDDGJPIALYBITIF-OLZOCXBDSA-N
MW211.35 g/mol
LogP2.58
Rot. Bonds4

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

(2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol (PubChem CID 178185656) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol
PubChem CID178185656
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](C)N1CCCCCC1
InChIInChI=1S/C13H25NO/c1-4-9-13(3,15)12(2)14-10-7-5-6-8-11-14/h4,12,15H,1,5-11H2,2-3H3/t12-,13+/m1/s1
InChIKeyDDGJPIALYBITIF-OLZOCXBDSA-N
XLogP2.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(azepan-1-yl)-3-methylhex-5-en-3-ol?
The IUPAC name of (2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol (CID 178185656) is (2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol.
What is the SMILES notation for (2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol?
The canonical SMILES for (2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol is C=CC[C@](C)(O)[C@@H](C)N1CCCCCC1.
What is the InChIKey of (2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol?
The InChIKey is DDGJPIALYBITIF-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-9-13(3,15)12(2)14-10-7-5-6-8-11-14/h4,12,15H,1,5-11H2,2-3H3/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol?
(2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol has a molecular weight of 211.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(azepan-1-yl)-3-methylhex-5-en-3-ol is sourced from PubChem (CID 178185656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).