(2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol

C13H25NO — CID 56611616

IUPAC(2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol
SMILESCCC=C[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C13H25NO/c1-2-3-9-13(15)12(14)10-11-7-5-4-6-8-11/h3,9,11-13,15H,2,4-8,10,14H2,1H3/t12-,13-/m0/s1
InChIKeyPGQGAXYTJGHSIB-STQMWFEESA-N
MW211.35 g/mol
LogP2.61
Rot. Bonds5

About (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol

(2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol (PubChem CID 56611616) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol
PubChem CID56611616
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol
SMILESCCC=C[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C13H25NO/c1-2-3-9-13(15)12(14)10-11-7-5-4-6-8-11/h3,9,11-13,15H,2,4-8,10,14H2,1H3/t12-,13-/m0/s1
InChIKeyPGQGAXYTJGHSIB-STQMWFEESA-N
XLogP2.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
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 (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol?
The IUPAC name of (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol (CID 56611616) is (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol.
What is the SMILES notation for (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol?
The canonical SMILES for (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol is CCC=C[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol?
The InChIKey is PGQGAXYTJGHSIB-STQMWFEESA-N. The full InChI is InChI=1S/C13H25NO/c1-2-3-9-13(15)12(14)10-11-7-5-4-6-8-11/h3,9,11-13,15H,2,4-8,10,14H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol?
(2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol has a molecular weight of 211.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-cyclohexylhept-4-en-3-ol is sourced from PubChem (CID 56611616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).