(E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid

C14H21NO2 — CID 134228717

IUPAC(E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid
SMILESC/C=C(C=C(C)C)/C(C)=N/C(C)=C(\C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-7-13(8-9(2)3)12(6)15-11(5)10(4)14(16)17/h7-8H,1-6H3,(H,16,17)/b11-10+,13-7+,15-12+
InChIKeyLVOAQGGCINGISF-AGBPECGBSA-N
MW235.33 g/mol
LogP3.74
Rot. Bonds4

About (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid

(E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid (PubChem CID 134228717) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid
PubChem CID134228717
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid
SMILESC/C=C(C=C(C)C)/C(C)=N/C(C)=C(\C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-7-13(8-9(2)3)12(6)15-11(5)10(4)14(16)17/h7-8H,1-6H3,(H,16,17)/b11-10+,13-7+,15-12+
InChIKeyLVOAQGGCINGISF-AGBPECGBSA-N
XLogP3.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid (CID 134228717) is (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid is C/C=C(C=C(C)C)/C(C)=N/C(C)=C(\C)C(=O)O.
What is the InChIKey of (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid?
The InChIKey is LVOAQGGCINGISF-AGBPECGBSA-N. The full InChI is InChI=1S/C14H21NO2/c1-7-13(8-9(2)3)12(6)15-11(5)10(4)14(16)17/h7-8H,1-6H3,(H,16,17)/b11-10+,13-7+,15-12+.
What are the key properties of (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid?
(E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 134228717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).