4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid

C18H32O3 — CID 22395738

IUPAC4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid
SMILESC=CCCCC(C)(C)C(C(=C)OCC)C(C)(C)CC(=O)O
InChIInChI=1S/C18H32O3/c1-8-10-11-12-17(4,5)16(14(3)21-9-2)18(6,7)13-15(19)20/h8,16H,1,3,9-13H2,2,4-7H3,(H,19,20)
InChIKeyITQZKXUZPKZXQX-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.04
Rot. Bonds11

About 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid

4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid (PubChem CID 22395738) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid
PubChem CID22395738
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid
SMILESC=CCCCC(C)(C)C(C(=C)OCC)C(C)(C)CC(=O)O
InChIInChI=1S/C18H32O3/c1-8-10-11-12-17(4,5)16(14(3)21-9-2)18(6,7)13-15(19)20/h8,16H,1,3,9-13H2,2,4-7H3,(H,19,20)
InChIKeyITQZKXUZPKZXQX-UHFFFAOYSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid?
The IUPAC name of 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid (CID 22395738) is 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid.
What is the SMILES notation for 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid?
The canonical SMILES for 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid is C=CCCCC(C)(C)C(C(=C)OCC)C(C)(C)CC(=O)O.
What is the InChIKey of 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid?
The InChIKey is ITQZKXUZPKZXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-8-10-11-12-17(4,5)16(14(3)21-9-2)18(6,7)13-15(19)20/h8,16H,1,3,9-13H2,2,4-7H3,(H,19,20).
What are the key properties of 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid?
4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid has a molecular weight of 296.45 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-3,3,5,5-tetramethyldec-9-enoic acid is sourced from PubChem (CID 22395738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).