[4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C22H40N2O4 — CID 139786044

IUPAC[4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCNCCCCCCNCCCC)OC(=O)C(=C)C
InChIInChI=1S/C22H40N2O4/c1-6-7-14-23-15-10-8-9-11-16-24-17-12-13-20(27-21(25)18(2)3)28-22(26)19(4)5/h20,23-24H,2,4,6-17H2,1,3,5H3
InChIKeyXKUCRMLXWNFNQZ-UHFFFAOYSA-N
MW396.57 g/mol
LogP3.87
Rot. Bonds18

About [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

[4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 139786044) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID139786044
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name[4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCNCCCCCCNCCCC)OC(=O)C(=C)C
InChIInChI=1S/C22H40N2O4/c1-6-7-14-23-15-10-8-9-11-16-24-17-12-13-20(27-21(25)18(2)3)28-22(26)19(4)5/h20,23-24H,2,4,6-17H2,1,3,5H3
InChIKeyXKUCRMLXWNFNQZ-UHFFFAOYSA-N
XLogP3.87
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate
CID 164750020
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate
CID 158486593
[10-methyl-1-(2-methylprop-2-enoyloxy)undecyl] 2-methylprop-2-enoate
CID 140695819
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122

Frequently Asked Questions

What is the IUPAC name of [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 139786044) is [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCNCCCCCCNCCCC)OC(=O)C(=C)C.
What is the InChIKey of [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is XKUCRMLXWNFNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-6-7-14-23-15-10-8-9-11-16-24-17-12-13-20(27-21(25)18(2)3)28-22(26)19(4)5/h20,23-24H,2,4,6-17H2,1,3,5H3.
What are the key properties of [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 396.57 g/mol, XLogP of 3.87, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139786044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).