(2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid

C16H20O2 — CID 67928894

IUPAC(2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid
SMILESCc1ccc(CC2CCCC/C2=C\C(=O)O)cc1
InChIInChI=1S/C16H20O2/c1-12-6-8-13(9-7-12)10-14-4-2-3-5-15(14)11-16(17)18/h6-9,11,14H,2-5,10H2,1H3,(H,17,18)/b15-11+
InChIKeyALGHMURALJPWCZ-RVDMUPIBSA-N
MW244.33 g/mol
LogP3.74
Rot. Bonds3

About (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid

(2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid (PubChem CID 67928894) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid
PubChem CID67928894
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid
SMILESCc1ccc(CC2CCCC/C2=C\C(=O)O)cc1
InChIInChI=1S/C16H20O2/c1-12-6-8-13(9-7-12)10-14-4-2-3-5-15(14)11-16(17)18/h6-9,11,14H,2-5,10H2,1H3,(H,17,18)/b15-11+
InChIKeyALGHMURALJPWCZ-RVDMUPIBSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid?
The IUPAC name of (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid (CID 67928894) is (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid.
What is the SMILES notation for (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid?
The canonical SMILES for (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid is Cc1ccc(CC2CCCC/C2=C\C(=O)O)cc1.
What is the InChIKey of (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid?
The InChIKey is ALGHMURALJPWCZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H20O2/c1-12-6-8-13(9-7-12)10-14-4-2-3-5-15(14)11-16(17)18/h6-9,11,14H,2-5,10H2,1H3,(H,17,18)/b15-11+.
What are the key properties of (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid?
(2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid has a molecular weight of 244.33 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid is sourced from PubChem (CID 67928894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).