6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid

C13H20O4 — CID 141098859

IUPAC6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid
SMILESCCC=CC=C(C)OC(=O)CCCCC(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-5-8-11(2)17-13(16)10-7-6-9-12(14)15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,14,15)
InChIKeyKRILYOHFEDTTJN-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.04
Rot. Bonds8

About 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid

6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid (PubChem CID 141098859) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid
PubChem CID141098859
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid
SMILESCCC=CC=C(C)OC(=O)CCCCC(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-5-8-11(2)17-13(16)10-7-6-9-12(14)15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,14,15)
InChIKeyKRILYOHFEDTTJN-UHFFFAOYSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
10-but-1-enoxy-10-oxodecanoic acid
CID 141244571
9-[2-(8-carboxyoctanoyloxy)-2-oxoacetyl]oxy-9-oxononanoic acid
CID 175494360
dodeca-7,9-dienoic acid
CID 78383934
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoic acid
CID 138240302

Frequently Asked Questions

What is the IUPAC name of 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid?
The IUPAC name of 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid (CID 141098859) is 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid.
What is the SMILES notation for 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid?
The canonical SMILES for 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid is CCC=CC=C(C)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid?
The InChIKey is KRILYOHFEDTTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-8-11(2)17-13(16)10-7-6-9-12(14)15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,14,15).
What are the key properties of 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid?
6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid has a molecular weight of 240.30 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hepta-2,4-dien-2-yloxy-6-oxohexanoic acid is sourced from PubChem (CID 141098859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).