2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate

C14H21NO2 — CID 72660174

IUPAC2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate
SMILESCC(=O)OCC/N=C/C=C(C)C=CC=C(C)C
InChIInChI=1S/C14H21NO2/c1-12(2)6-5-7-13(3)8-9-15-10-11-17-14(4)16/h5-9H,10-11H2,1-4H3/b7-5?,13-8?,15-9+
InChIKeyRXMPRRXGXMEKIZ-OMNSVPCLSA-N
MW235.33 g/mol
LogP3.09
Rot. Bonds6

About 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate

2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate (PubChem CID 72660174) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate
PubChem CID72660174
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate
SMILESCC(=O)OCC/N=C/C=C(C)C=CC=C(C)C
InChIInChI=1S/C14H21NO2/c1-12(2)6-5-7-13(3)8-9-15-10-11-17-14(4)16/h5-9H,10-11H2,1-4H3/b7-5?,13-8?,15-9+
InChIKeyRXMPRRXGXMEKIZ-OMNSVPCLSA-N
XLogP3.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]ethyl acetate
CID 60138454
2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]ethyl acetate
CID 60138464
2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]ethyl acetate
CID 60138468
2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]amino]ethyl acetate
CID 60138480
2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]ethyl acetate
CID 60138481
2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]ethyl acetate
CID 60138492
2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]ethyl acetate
CID 60138509
2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]ethyl acetate
CID 60138512
2-[(2,6-Dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]ethyl acetate
CID 72660160
2-[(2,6-Dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene)amino]ethyl acetate
CID 72660170
2-(3,7,11-Trimethyldodeca-2,6,10-trienylideneamino)ethyl acetate
CID 72660185
2-(3,7,11-Trimethyldodeca-2,4,6,8,10-pentaenylideneamino)ethyl acetate
CID 72660186

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate?
The IUPAC name of 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate (CID 72660174) is 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate.
What is the SMILES notation for 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate?
The canonical SMILES for 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate is CC(=O)OCC/N=C/C=C(C)C=CC=C(C)C.
What is the InChIKey of 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate?
The InChIKey is RXMPRRXGXMEKIZ-OMNSVPCLSA-N. The full InChI is InChI=1S/C14H21NO2/c1-12(2)6-5-7-13(3)8-9-15-10-11-17-14(4)16/h5-9H,10-11H2,1-4H3/b7-5?,13-8?,15-9+.
What are the key properties of 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate?
2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate has a molecular weight of 235.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,4,6-trienylideneamino)ethyl acetate is sourced from PubChem (CID 72660174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).