3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid

C13H22O3 — CID 143380782

IUPAC3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid
SMILESC=CC(C)(C)/C=C(\CCC)OCCC(=O)O
InChIInChI=1S/C13H22O3/c1-5-7-11(10-13(3,4)6-2)16-9-8-12(14)15/h6,10H,2,5,7-9H2,1,3-4H3,(H,14,15)/b11-10+
InChIKeyLIAATAGBVSKFIF-ZHACJKMWSA-N
MW226.32 g/mol
LogP3.37
Rot. Bonds8

About 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid

3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid (PubChem CID 143380782) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid
PubChem CID143380782
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid
SMILESC=CC(C)(C)/C=C(\CCC)OCCC(=O)O
InChIInChI=1S/C13H22O3/c1-5-7-11(10-13(3,4)6-2)16-9-8-12(14)15/h6,10H,2,5,7-9H2,1,3-4H3,(H,14,15)/b11-10+
InChIKeyLIAATAGBVSKFIF-ZHACJKMWSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid?
The IUPAC name of 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid (CID 143380782) is 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid is C=CC(C)(C)/C=C(\CCC)OCCC(=O)O.
What is the InChIKey of 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid?
The InChIKey is LIAATAGBVSKFIF-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-11(10-13(3,4)6-2)16-9-8-12(14)15/h6,10H,2,5,7-9H2,1,3-4H3,(H,14,15)/b11-10+.
What are the key properties of 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid?
3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid has a molecular weight of 226.32 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-6,6-dimethylocta-4,7-dien-4-yl]oxypropanoic acid is sourced from PubChem (CID 143380782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).