5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid

C15H22O2 — CID 74202895

IUPAC5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid
SMILESCC1=CCC(C)(C)C=CCC(C(=O)O)=CCC1
InChIInChI=1S/C15H22O2/c1-12-6-4-7-13(14(16)17)8-5-10-15(2,3)11-9-12/h5,7,9-10H,4,6,8,11H2,1-3H3,(H,16,17)
InChIKeySKLVDHKDDUKBHT-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.10
Rot. Bonds1

About 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid

5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid (PubChem CID 74202895) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid.

Molecular Properties

Compound Name5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid
PubChem CID74202895
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid
SMILESCC1=CCC(C)(C)C=CCC(C(=O)O)=CCC1
InChIInChI=1S/C15H22O2/c1-12-6-4-7-13(14(16)17)8-5-10-15(2,3)11-9-12/h5,7,9-10H,4,6,8,11H2,1-3H3,(H,16,17)
InChIKeySKLVDHKDDUKBHT-UHFFFAOYSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 24798693
4,4,7-trimethylcycloundeca-2,6,10-trien-1-one
CID 74348357
(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene;(5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
CID 160681268
(3aS,5E,9Z,12aR)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
CID 22297663
1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene
CID 163114003
(1Z,4Z,8Z)-5,9,12,12-tetramethylcyclododeca-1,4,8-triene
CID 140996280
(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one
CID 102526052
(1R,3E,7E)-1,5,5,8-tetramethylcycloundeca-3,7-dien-1-ol
CID 162927555
1,5-dimethylcyclohepta-2,5-dien-1-ol
CID 143034749
(1R,2S,4Z,8E)-2,6,6,9-tetramethylcycloundeca-4,8-diene-1,2-diol
CID 177497934
1-(1,6,10-trimethylcyclodeca-2,5,9-trien-1-yl)ethanone
CID 150062283
5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
CID 162992711

Frequently Asked Questions

What is the IUPAC name of 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid?
The IUPAC name of 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid (CID 74202895) is 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid.
What is the SMILES notation for 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid?
The canonical SMILES for 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid is CC1=CCC(C)(C)C=CCC(C(=O)O)=CCC1.
What is the InChIKey of 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid?
The InChIKey is SKLVDHKDDUKBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12-6-4-7-13(14(16)17)8-5-10-15(2,3)11-9-12/h5,7,9-10H,4,6,8,11H2,1-3H3,(H,16,17).
What are the key properties of 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid?
5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid is sourced from PubChem (CID 74202895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).