(2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid

C11H10N4O2 — CID 100923821

IUPAC(2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid
SMILESC/C(=C\C=C\c1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C11H10N4O2/c1-7(11(16)17)3-2-4-8-9-10(14-5-12-8)15-6-13-9/h2-6H,1H3,(H,16,17)(H,12,13,14,15)/b4-2+,7-3+
InChIKeySEZLPQFQSIRFBX-JKEDICHKSA-N
MW230.23 g/mol
LogP1.40
Rot. Bonds3

About (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid

(2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid (PubChem CID 100923821) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid
PubChem CID100923821
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name(2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid
SMILESC/C(=C\C=C\c1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C11H10N4O2/c1-7(11(16)17)3-2-4-8-9-10(14-5-12-8)15-6-13-9/h2-6H,1H3,(H,16,17)(H,12,13,14,15)/b4-2+,7-3+
InChIKeySEZLPQFQSIRFBX-JKEDICHKSA-N
XLogP1.40
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate
CID 170480242
6-chloro-7H-purine;propan-2-one
CID 87503855
(NE)-N-(7H-purin-6-ylmethylidene)hydroxylamine
CID 137012777
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
4-[2-(7H-purin-6-yl)ethenyl]morpholine
CID 71424129
(7H-purin-6-ylmethylideneamino)thiourea
CID 5272201
6-[(Z)-oxiran-2-ylidenemethyl]-7H-purine
CID 11579205
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid
CID 10376244
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
methanol;7H-purin-6-amine
CID 67194832
(E)-2-methyl-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid
CID 55255310

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid (CID 100923821) is (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid is C/C(=C\C=C\c1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid?
The InChIKey is SEZLPQFQSIRFBX-JKEDICHKSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-7(11(16)17)3-2-4-8-9-10(14-5-12-8)15-6-13-9/h2-6H,1H3,(H,16,17)(H,12,13,14,15)/b4-2+,7-3+.
What are the key properties of (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid?
(2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid has a molecular weight of 230.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 100923821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).