(2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine

C15H27N — CID 88941041

IUPAC(2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine
SMILESC/C=C\C(CCC1CC1)=C(/C)[C@@H](C)[C@H](C)N
InChIInChI=1S/C15H27N/c1-5-6-15(10-9-14-7-8-14)12(3)11(2)13(4)16/h5-6,11,13-14H,7-10,16H2,1-4H3/b6-5-,15-12-/t11-,13+/m1/s1
InChIKeyQUFMOLPEVHKTCM-YKNXUSNISA-N
MW221.39 g/mol
LogP4.05
Rot. Bonds6

About (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine

(2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine (PubChem CID 88941041) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine.

Molecular Properties

Compound Name(2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine
PubChem CID88941041
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name(2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine
SMILESC/C=C\C(CCC1CC1)=C(/C)[C@@H](C)[C@H](C)N
InChIInChI=1S/C15H27N/c1-5-6-15(10-9-14-7-8-14)12(3)11(2)13(4)16/h5-6,11,13-14H,7-10,16H2,1-4H3/b6-5-,15-12-/t11-,13+/m1/s1
InChIKeyQUFMOLPEVHKTCM-YKNXUSNISA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine?
The IUPAC name of (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine (CID 88941041) is (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine.
What is the SMILES notation for (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine?
The canonical SMILES for (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine is C/C=C\C(CCC1CC1)=C(/C)[C@@H](C)[C@H](C)N.
What is the InChIKey of (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine?
The InChIKey is QUFMOLPEVHKTCM-YKNXUSNISA-N. The full InChI is InChI=1S/C15H27N/c1-5-6-15(10-9-14-7-8-14)12(3)11(2)13(4)16/h5-6,11,13-14H,7-10,16H2,1-4H3/b6-5-,15-12-/t11-,13+/m1/s1.
What are the key properties of (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine?
(2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine has a molecular weight of 221.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E,6Z)-5-(2-cyclopropylethyl)-3,4-dimethylocta-4,6-dien-2-amine is sourced from PubChem (CID 88941041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).