(2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane

C15H29N — CID 46218591

IUPAC(2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane
SMILESC=CC[C@@H]1NCCC[C@@H](CC)CCC[C@H]1C
InChIInChI=1S/C15H29N/c1-4-8-15-13(3)9-6-10-14(5-2)11-7-12-16-15/h4,13-16H,1,5-12H2,2-3H3/t13-,14+,15+/m1/s1
InChIKeyHZRBJYQCGAUDCA-ILXRZTDVSA-N
MW223.40 g/mol
LogP4.15
Rot. Bonds3

About (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane

(2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane (PubChem CID 46218591) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane.

Molecular Properties

Compound Name(2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane
PubChem CID46218591
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name(2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane
SMILESC=CC[C@@H]1NCCC[C@@H](CC)CCC[C@H]1C
InChIInChI=1S/C15H29N/c1-4-8-15-13(3)9-6-10-14(5-2)11-7-12-16-15/h4,13-16H,1,5-12H2,2-3H3/t13-,14+,15+/m1/s1
InChIKeyHZRBJYQCGAUDCA-ILXRZTDVSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane?
The IUPAC name of (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane (CID 46218591) is (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane.
What is the SMILES notation for (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane?
The canonical SMILES for (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane is C=CC[C@@H]1NCCC[C@@H](CC)CCC[C@H]1C.
What is the InChIKey of (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane?
The InChIKey is HZRBJYQCGAUDCA-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H29N/c1-4-8-15-13(3)9-6-10-14(5-2)11-7-12-16-15/h4,13-16H,1,5-12H2,2-3H3/t13-,14+,15+/m1/s1.
What are the key properties of (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane?
(2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane has a molecular weight of 223.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,7S)-7-ethyl-3-methyl-2-prop-2-enylazecane is sourced from PubChem (CID 46218591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).