2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid

C13H20O3 — CID 67753131

IUPAC2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(OCC1=CC=CCC1)C(=O)O
InChIInChI=1S/C13H20O3/c1-13(2,3)11(12(14)15)16-9-10-7-5-4-6-8-10/h4-5,7,11H,6,8-9H2,1-3H3,(H,14,15)
InChIKeySNCBFPQSYVASGH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.78
Rot. Bonds4

About 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid

2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid (PubChem CID 67753131) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid
PubChem CID67753131
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(OCC1=CC=CCC1)C(=O)O
InChIInChI=1S/C13H20O3/c1-13(2,3)11(12(14)15)16-9-10-7-5-4-6-8-10/h4-5,7,11H,6,8-9H2,1-3H3,(H,14,15)
InChIKeySNCBFPQSYVASGH-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid (CID 67753131) is 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid is CC(C)(C)C(OCC1=CC=CCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid?
The InChIKey is SNCBFPQSYVASGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2,3)11(12(14)15)16-9-10-7-5-4-6-8-10/h4-5,7,11H,6,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid?
2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67753131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).