1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid

C18H26O3 — CID 3084080

IUPAC1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid
SMILESCCCCC=C(C)C=CC1=C(C)C(=O)CCC1(C)C(=O)O
InChIInChI=1S/C18H26O3/c1-5-6-7-8-13(2)9-10-15-14(3)16(19)11-12-18(15,4)17(20)21/h8-10H,5-7,11-12H2,1-4H3,(H,20,21)
InChIKeyOSQWPUQNCKZCOA-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.45
Rot. Bonds6

About 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid

1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid (PubChem CID 3084080) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid
PubChem CID3084080
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid
SMILESCCCCC=C(C)C=CC1=C(C)C(=O)CCC1(C)C(=O)O
InChIInChI=1S/C18H26O3/c1-5-6-7-8-13(2)9-10-15-14(3)16(19)11-12-18(15,4)17(20)21/h8-10H,5-7,11-12H2,1-4H3,(H,20,21)
InChIKeyOSQWPUQNCKZCOA-UHFFFAOYSA-N
XLogP4.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid (CID 3084080) is 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid is CCCCC=C(C)C=CC1=C(C)C(=O)CCC1(C)C(=O)O.
What is the InChIKey of 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid?
The InChIKey is OSQWPUQNCKZCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-5-6-7-8-13(2)9-10-15-14(3)16(19)11-12-18(15,4)17(20)21/h8-10H,5-7,11-12H2,1-4H3,(H,20,21).
What are the key properties of 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid?
1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid has a molecular weight of 290.40 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(3-methylocta-1,3-dienyl)-4-oxocyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 3084080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).