2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate

C28H43NO2 — CID 70579563

IUPAC2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(CC(=O)OCCN(C)C)Cc1ccccc1
InChIInChI=1S/C28H43NO2/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-27(21-26-16-8-7-9-17-26)22-28(30)31-19-18-29(5)6/h7-9,12,14,16-17,20,27H,10-11,13,15,18-19,21-22H2,1-6H3
InChIKeyYBSYNCUCWNKFJY-UHFFFAOYSA-N
MW425.66 g/mol
LogP6.76
Rot. Bonds14

About 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate

2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate (PubChem CID 70579563) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
PubChem CID70579563
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(CC(=O)OCCN(C)C)Cc1ccccc1
InChIInChI=1S/C28H43NO2/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-27(21-26-16-8-7-9-17-26)22-28(30)31-19-18-29(5)6/h7-9,12,14,16-17,20,27H,10-11,13,15,18-19,21-22H2,1-6H3
InChIKeyYBSYNCUCWNKFJY-UHFFFAOYSA-N
XLogP6.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
(4E)-3-[2-(dimethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 88846605
[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
CID 11739851
2-(dimethylamino)ethyl 2-benzyl-3-phenylpropanoate;hydrochloride
CID 24834682
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]oxymethylbenzene
CID 70359002
1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine
CID 175165479
8-ethyl-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 91227290
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
13-(dimethylamino)-5,9-dimethyltrideca-4,8-dienoic acid
CID 173462610
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
benzyl 5-(dimethylamino)pentanoate
CID 66632292

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate (CID 70579563) is 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate is CC(C)=CCCC(C)=CCCC(C)=CC(CC(=O)OCCN(C)C)Cc1ccccc1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The InChIKey is YBSYNCUCWNKFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO2/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-27(21-26-16-8-7-9-17-26)22-28(30)31-19-18-29(5)6/h7-9,12,14,16-17,20,27H,10-11,13,15,18-19,21-22H2,1-6H3.
What are the key properties of 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate?
2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate has a molecular weight of 425.66 g/mol, XLogP of 6.76, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate is sourced from PubChem (CID 70579563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).