(E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid

C19H36N2O4 — CID 87949067

IUPAC(E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid
SMILESCC/C(=C(/C)C(=O)O)N(CC)CC.CC/C=C(\C(=O)O)N(CC)CC
InChIInChI=1S/C10H19NO2.C9H17NO2/c1-5-9(8(4)10(12)13)11(6-2)7-3;1-4-7-8(9(11)12)10(5-2)6-3/h5-7H2,1-4H3,(H,12,13);7H,4-6H2,1-3H3,(H,11,12)/b9-8+;8-7+
InChIKeyCWEKGDXBTGQMRP-ITFLXOGHSA-N
MW356.51 g/mol
LogP3.80
Rot. Bonds10

About (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid

(E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid (PubChem CID 87949067) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid
PubChem CID87949067
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Name(E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid
SMILESCC/C(=C(/C)C(=O)O)N(CC)CC.CC/C=C(\C(=O)O)N(CC)CC
InChIInChI=1S/C10H19NO2.C9H17NO2/c1-5-9(8(4)10(12)13)11(6-2)7-3;1-4-7-8(9(11)12)10(5-2)6-3/h5-7H2,1-4H3,(H,12,13);7H,4-6H2,1-3H3,(H,11,12)/b9-8+;8-7+
InChIKeyCWEKGDXBTGQMRP-ITFLXOGHSA-N
XLogP3.80
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid
CID 73414354
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
(E)-3-(dipentylamino)-2-methylpent-2-enoic acid
CID 23166160
(E)-2-(diethylamino)pent-2-enoate
CID 23617746
3-(diethylamino)-2-methylhenicos-2-enoic acid
CID 173010422
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991390
2-[ethyl-[(E)-2-methylpent-2-enoyl]amino]acetic acid
CID 61021093
CID 158703292
CID 158703292
2-hydroxypent-2-enoic acid
CID 20977155
(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560
acetic acid;N,N-diethylacetamide
CID 174447974
acetic acid;azane;(E)-hex-3-en-3-ol
CID 173148729

Frequently Asked Questions

What is the IUPAC name of (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid?
The IUPAC name of (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid (CID 87949067) is (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid.
What is the SMILES notation for (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid?
The canonical SMILES for (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid is CC/C(=C(/C)C(=O)O)N(CC)CC.CC/C=C(\C(=O)O)N(CC)CC.
What is the InChIKey of (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid?
The InChIKey is CWEKGDXBTGQMRP-ITFLXOGHSA-N. The full InChI is InChI=1S/C10H19NO2.C9H17NO2/c1-5-9(8(4)10(12)13)11(6-2)7-3;1-4-7-8(9(11)12)10(5-2)6-3/h5-7H2,1-4H3,(H,12,13);7H,4-6H2,1-3H3,(H,11,12)/b9-8+;8-7+.
What are the key properties of (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid?
(E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid has a molecular weight of 356.51 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid is sourced from PubChem (CID 87949067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).