1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid

C13H18O2 — CID 145495422

IUPAC1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid
SMILESC/C=C\C=C(/C=C\C)C1(C(=O)O)CCC1
InChIInChI=1S/C13H18O2/c1-3-5-8-11(7-4-2)13(12(14)15)9-6-10-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,15)/b5-3-,7-4-,11-8+
InChIKeyZEFDJRKWZNAEBJ-SNYZJHHESA-N
MW206.28 g/mol
LogP3.32
Rot. Bonds4

About 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid

1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid (PubChem CID 145495422) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid
PubChem CID145495422
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid
SMILESC/C=C\C=C(/C=C\C)C1(C(=O)O)CCC1
InChIInChI=1S/C13H18O2/c1-3-5-8-11(7-4-2)13(12(14)15)9-6-10-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,15)/b5-3-,7-4-,11-8+
InChIKeyZEFDJRKWZNAEBJ-SNYZJHHESA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid
CID 130335871
N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide
CID 146515958
CID 69418768
CID 69418768
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
azane;cyclobutane-1,1-dicarboxylic acid;methane;platinum
CID 161144544
azanide;cyclobutane-1,1-dicarboxylic acid;methane;methylazanide;platinum(2+)
CID 158096508
cyclopentane-1,1-dicarboxylic acid;dihydrobromide
CID 90449229
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid (CID 145495422) is 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid is C/C=C\C=C(/C=C\C)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid?
The InChIKey is ZEFDJRKWZNAEBJ-SNYZJHHESA-N. The full InChI is InChI=1S/C13H18O2/c1-3-5-8-11(7-4-2)13(12(14)15)9-6-10-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,15)/b5-3-,7-4-,11-8+.
What are the key properties of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid?
1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid has a molecular weight of 206.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 145495422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).