4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid

C18H30O4 — CID 14852607

IUPAC4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
SMILESCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)O)O1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-14-18-21-15-16(22-18)12-11-13-17(19)20/h8-10,14,16,18H,2-7,11-13,15H2,1H3,(H,19,20)/b9-8+,14-10+
InChIKeyDNIBCJYVJCXAAP-ANVLWLQNSA-N
MW310.43 g/mol
LogP4.46
Rot. Bonds12

About 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid

4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid (PubChem CID 14852607) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
PubChem CID14852607
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
SMILESCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)O)O1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-14-18-21-15-16(22-18)12-11-13-17(19)20/h8-10,14,16,18H,2-7,11-13,15H2,1H3,(H,19,20)/b9-8+,14-10+
InChIKeyDNIBCJYVJCXAAP-ANVLWLQNSA-N
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid?
The IUPAC name of 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid (CID 14852607) is 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid is CCCCCCC/C=C/C=C/C1OCC(CCCC(=O)O)O1.
What is the InChIKey of 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid?
The InChIKey is DNIBCJYVJCXAAP-ANVLWLQNSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-14-18-21-15-16(22-18)12-11-13-17(19)20/h8-10,14,16,18H,2-7,11-13,15H2,1H3,(H,19,20)/b9-8+,14-10+.
What are the key properties of 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid?
4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid is sourced from PubChem (CID 14852607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).