4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid

C18H29NO6 — CID 88663617

IUPAC4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid
SMILESC=C(C(=O)O)C(C=C(CC)C(=O)O)CCN(CC)CC.C=CC(=O)O
InChIInChI=1S/C15H25NO4.C3H4O2/c1-5-12(15(19)20)10-13(11(4)14(17)18)8-9-16(6-2)7-3;1-2-3(4)5/h10,13H,4-9H2,1-3H3,(H,17,18)(H,19,20);2H,1H2,(H,4,5)
InChIKeyOPFYRRVJUSKKQU-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.65
Rot. Bonds11

About 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid

4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid (PubChem CID 88663617) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid
PubChem CID88663617
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid
SMILESC=C(C(=O)O)C(C=C(CC)C(=O)O)CCN(CC)CC.C=CC(=O)O
InChIInChI=1S/C15H25NO4.C3H4O2/c1-5-12(15(19)20)10-13(11(4)14(17)18)8-9-16(6-2)7-3;1-2-3(4)5/h10,13H,4-9H2,1-3H3,(H,17,18)(H,19,20);2H,1H2,(H,4,5)
InChIKeyOPFYRRVJUSKKQU-UHFFFAOYSA-N
XLogP2.65
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
CID 88688655
3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid
CID 69218252
4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid
CID 118212313
N-[5-(diethylamino)pentan-2-yl]prop-2-enamide
CID 43616329
4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid
CID 77100829
2-[3-(diethylamino)propyl]pent-4-enoic acid
CID 90428630
4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid
CID 87347839
ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217493
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
CID 87290223
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid?
The IUPAC name of 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid (CID 88663617) is 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid.
What is the SMILES notation for 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid?
The canonical SMILES for 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid is C=C(C(=O)O)C(C=C(CC)C(=O)O)CCN(CC)CC.C=CC(=O)O.
What is the InChIKey of 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid?
The InChIKey is OPFYRRVJUSKKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4.C3H4O2/c1-5-12(15(19)20)10-13(11(4)14(17)18)8-9-16(6-2)7-3;1-2-3(4)5/h10,13H,4-9H2,1-3H3,(H,17,18)(H,19,20);2H,1H2,(H,4,5).
What are the key properties of 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid?
4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid has a molecular weight of 355.43 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid is sourced from PubChem (CID 88663617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).