4-(dimethylamino)butyl (E)-dec-2-enoate

C16H31NO2 — CID 57331713

IUPAC4-(dimethylamino)butyl (E)-dec-2-enoate
SMILESCCCCCCC/C=C/C(=O)OCCCCN(C)C
InChIInChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-13-16(18)19-15-12-11-14-17(2)3/h10,13H,4-9,11-12,14-15H2,1-3H3/b13-10+
InChIKeyJBEXFFQKLVRHEB-JLHYYAGUSA-N
MW269.43 g/mol
LogP3.79
Rot. Bonds12

About 4-(dimethylamino)butyl (E)-dec-2-enoate

4-(dimethylamino)butyl (E)-dec-2-enoate (PubChem CID 57331713) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-(dimethylamino)butyl (E)-dec-2-enoate.

Molecular Properties

Compound Name4-(dimethylamino)butyl (E)-dec-2-enoate
PubChem CID57331713
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name4-(dimethylamino)butyl (E)-dec-2-enoate
SMILESCCCCCCC/C=C/C(=O)OCCCCN(C)C
InChIInChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-13-16(18)19-15-12-11-14-17(2)3/h10,13H,4-9,11-12,14-15H2,1-3H3/b13-10+
InChIKeyJBEXFFQKLVRHEB-JLHYYAGUSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Npc323219
CID 53481671
(4S)-4-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 53481677
Acylcarnitine C8:1
CID 53481667
(E)-2-(dimethylamino)ethyl dec-2-enoate
CID 56963173
(E)-2-(diethylamino)ethyl dec-2-enoate
CID 57331679
(E)-3-(Dimethylamino)propyl dec-2-enoate
CID 57331680
(E)-1-(dimethylamino)propan-2-yl dec-2-enoate
CID 57331681
(E)-3-(dimethylamino)-2,2-dimethylpropyl dec-2-enoate
CID 57331714
(E)-2-(2-(dimethylamino)ethoxy)ethyl dec-2-enoate
CID 57331718
bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate
CID 58070143
diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium
CID 58490294
Methyl 6-(dimethylamino)hex-2-enoate
CID 58965252

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl (E)-dec-2-enoate?
The IUPAC name of 4-(dimethylamino)butyl (E)-dec-2-enoate (CID 57331713) is 4-(dimethylamino)butyl (E)-dec-2-enoate.
What is the SMILES notation for 4-(dimethylamino)butyl (E)-dec-2-enoate?
The canonical SMILES for 4-(dimethylamino)butyl (E)-dec-2-enoate is CCCCCCC/C=C/C(=O)OCCCCN(C)C.
What is the InChIKey of 4-(dimethylamino)butyl (E)-dec-2-enoate?
The InChIKey is JBEXFFQKLVRHEB-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-13-16(18)19-15-12-11-14-17(2)3/h10,13H,4-9,11-12,14-15H2,1-3H3/b13-10+.
What are the key properties of 4-(dimethylamino)butyl (E)-dec-2-enoate?
4-(dimethylamino)butyl (E)-dec-2-enoate has a molecular weight of 269.43 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl (E)-dec-2-enoate is sourced from PubChem (CID 57331713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).