4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate

C33H56O7 — CID 121398067

IUPAC4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C(C=C(C)C(=O)O)C(=O)OCC.CCCCCCCCCCCCCCCCCCOC(=O)C1=COCCC1
InChIInChI=1S/C24H44O3.C9H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-24(25)23-19-18-20-26-22-23;1-4-13-9(12)7(3)5-6(2)8(10)11/h22H,2-21H2,1H3;5H,3-4H2,1-2H3,(H,10,11)
InChIKeyQVPYMFYVKVFZLJ-UHFFFAOYSA-N
MW564.80 g/mol
LogP8.62
Rot. Bonds22

About 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate

4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 121398067) has the molecular formula C33H56O7 and a molecular weight of 564.80 g/mol. Its IUPAC name is 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Name4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID121398067
Molecular FormulaC33H56O7
Molecular Weight564.80 g/mol
Exact Mass564.40
IUPAC Name4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C(C=C(C)C(=O)O)C(=O)OCC.CCCCCCCCCCCCCCCCCCOC(=O)C1=COCCC1
InChIInChI=1S/C24H44O3.C9H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-24(25)23-19-18-20-26-22-23;1-4-13-9(12)7(3)5-6(2)8(10)11/h22H,2-21H2,1H3;5H,3-4H2,1-2H3,(H,10,11)
InChIKeyQVPYMFYVKVFZLJ-UHFFFAOYSA-N
XLogP8.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate (CID 121398067) is 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate is C=C(C=C(C)C(=O)O)C(=O)OCC.CCCCCCCCCCCCCCCCCCOC(=O)C1=COCCC1.
What is the InChIKey of 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is QVPYMFYVKVFZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3.C9H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-24(25)23-19-18-20-26-22-23;1-4-13-9(12)7(3)5-6(2)8(10)11/h22H,2-21H2,1H3;5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate?
4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 564.80 g/mol, XLogP of 8.62, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 121398067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).