(4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol

C13H27NO — CID 57290122

IUPAC(4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol
SMILESC=CC(CCC(C)C)[C@@H](O)CC(C)CN
InChIInChI=1S/C13H27NO/c1-5-12(7-6-10(2)3)13(15)8-11(4)9-14/h5,10-13,15H,1,6-9,14H2,2-4H3/t11?,12?,13-/m0/s1
InChIKeyUPUJVBMQZKJRIP-BPCQOVAHSA-N
MW213.36 g/mol
LogP2.57
Rot. Bonds8

About (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol

(4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol (PubChem CID 57290122) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol.

Molecular Properties

Compound Name(4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol
PubChem CID57290122
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name(4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol
SMILESC=CC(CCC(C)C)[C@@H](O)CC(C)CN
InChIInChI=1S/C13H27NO/c1-5-12(7-6-10(2)3)13(15)8-11(4)9-14/h5,10-13,15H,1,6-9,14H2,2-4H3/t11?,12?,13-/m0/s1
InChIKeyUPUJVBMQZKJRIP-BPCQOVAHSA-N
XLogP2.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.57
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 (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol?
The IUPAC name of (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol (CID 57290122) is (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol.
What is the SMILES notation for (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol?
The canonical SMILES for (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol is C=CC(CCC(C)C)[C@@H](O)CC(C)CN.
What is the InChIKey of (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol?
The InChIKey is UPUJVBMQZKJRIP-BPCQOVAHSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-12(7-6-10(2)3)13(15)8-11(4)9-14/h5,10-13,15H,1,6-9,14H2,2-4H3/t11?,12?,13-/m0/s1.
What are the key properties of (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol?
(4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol has a molecular weight of 213.36 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-amino-5-ethenyl-2,8-dimethylnonan-4-ol is sourced from PubChem (CID 57290122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).