N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine

C21H37N — CID 170608726

IUPACN-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine
SMILESC=C/C=C\C(C)=C(/CCC)CCC[C@H](C)[C@H](C)/N=C(\C)CC
InChIInChI=1S/C21H37N/c1-8-11-14-18(5)21(13-9-2)16-12-15-17(4)20(7)22-19(6)10-3/h8,11,14,17,20H,1,9-10,12-13,15-16H2,2-7H3/b14-11-,21-18+,22-19+/t17-,20-/m0/s1
InChIKeyYAPDHYFRGWNUKO-DMXIJVDMSA-N
MW303.53 g/mol
LogP6.91
Rot. Bonds11

About N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine

N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine (PubChem CID 170608726) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine.

Molecular Properties

Compound NameN-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine
PubChem CID170608726
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC NameN-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine
SMILESC=C/C=C\C(C)=C(/CCC)CCC[C@H](C)[C@H](C)/N=C(\C)CC
InChIInChI=1S/C21H37N/c1-8-11-14-18(5)21(13-9-2)16-12-15-17(4)20(7)22-19(6)10-3/h8,11,14,17,20H,1,9-10,12-13,15-16H2,2-7H3/b14-11-,21-18+,22-19+/t17-,20-/m0/s1
InChIKeyYAPDHYFRGWNUKO-DMXIJVDMSA-N
XLogP6.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine?
The IUPAC name of N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine (CID 170608726) is N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine.
What is the SMILES notation for N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine?
The canonical SMILES for N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine is C=C/C=C\C(C)=C(/CCC)CCC[C@H](C)[C@H](C)/N=C(\C)CC.
What is the InChIKey of N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine?
The InChIKey is YAPDHYFRGWNUKO-DMXIJVDMSA-N. The full InChI is InChI=1S/C21H37N/c1-8-11-14-18(5)21(13-9-2)16-12-15-17(4)20(7)22-19(6)10-3/h8,11,14,17,20H,1,9-10,12-13,15-16H2,2-7H3/b14-11-,21-18+,22-19+/t17-,20-/m0/s1.
What are the key properties of N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine?
N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine has a molecular weight of 303.53 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,7E,9Z)-3,8-dimethyl-7-propyldodeca-7,9,11-trien-2-yl]butan-2-imine is sourced from PubChem (CID 170608726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).