(2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid

C16H20O4 — CID 13366674

IUPAC(2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid
SMILESCOc1cc(OC)cc(C2CCCC/C2=C\C(=O)O)c1
InChIInChI=1S/C16H20O4/c1-19-13-7-12(8-14(10-13)20-2)15-6-4-3-5-11(15)9-16(17)18/h7-10,15H,3-6H2,1-2H3,(H,17,18)/b11-9+
InChIKeyDTVOHMCUSYNMOT-PKNBQFBNSA-N
MW276.33 g/mol
LogP3.37
Rot. Bonds4

About (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid

(2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid (PubChem CID 13366674) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid
PubChem CID13366674
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid
SMILESCOc1cc(OC)cc(C2CCCC/C2=C\C(=O)O)c1
InChIInChI=1S/C16H20O4/c1-19-13-7-12(8-14(10-13)20-2)15-6-4-3-5-11(15)9-16(17)18/h7-10,15H,3-6H2,1-2H3,(H,17,18)/b11-9+
InChIKeyDTVOHMCUSYNMOT-PKNBQFBNSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid?
The IUPAC name of (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid (CID 13366674) is (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid.
What is the SMILES notation for (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid?
The canonical SMILES for (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid is COc1cc(OC)cc(C2CCCC/C2=C\C(=O)O)c1.
What is the InChIKey of (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid?
The InChIKey is DTVOHMCUSYNMOT-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-13-7-12(8-14(10-13)20-2)15-6-4-3-5-11(15)9-16(17)18/h7-10,15H,3-6H2,1-2H3,(H,17,18)/b11-9+.
What are the key properties of (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid?
(2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid has a molecular weight of 276.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid is sourced from PubChem (CID 13366674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).