4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid

C15H22O4 — CID 141044900

IUPAC4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CCCC=CCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C15H22O4/c1-2-3-4-5-6-11-19-15(18)13-9-7-12(8-10-13)14(16)17/h2,5-6,12-13H,1,3-4,7-11H2,(H,16,17)
InChIKeyJQAYYSULCALIOY-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.94
Rot. Bonds7

About 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid

4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141044900) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141044900
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CCCC=CCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C15H22O4/c1-2-3-4-5-6-11-19-15(18)13-9-7-12(8-10-13)14(16)17/h2,5-6,12-13H,1,3-4,7-11H2,(H,16,17)
InChIKeyJQAYYSULCALIOY-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid (CID 141044900) is 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid is C=CCCC=CCOC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is JQAYYSULCALIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-2-3-4-5-6-11-19-15(18)13-9-7-12(8-10-13)14(16)17/h2,5-6,12-13H,1,3-4,7-11H2,(H,16,17).
What are the key properties of 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid?
4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hepta-2,6-dienoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141044900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).