2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid

C16H20O2 — CID 91445932

IUPAC2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid
SMILESC=C1CCC(c2ccc(CC(=O)O)cc2)CC1C
InChIInChI=1S/C16H20O2/c1-11-3-6-15(9-12(11)2)14-7-4-13(5-8-14)10-16(17)18/h4-5,7-8,12,15H,1,3,6,9-10H2,2H3,(H,17,18)
InChIKeyZYEMMZABPVBNPE-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.77
Rot. Bonds3

About 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid

2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid (PubChem CID 91445932) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid
PubChem CID91445932
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid
SMILESC=C1CCC(c2ccc(CC(=O)O)cc2)CC1C
InChIInChI=1S/C16H20O2/c1-11-3-6-15(9-12(11)2)14-7-4-13(5-8-14)10-16(17)18/h4-5,7-8,12,15H,1,3,6,9-10H2,2H3,(H,17,18)
InChIKeyZYEMMZABPVBNPE-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid (CID 91445932) is 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid is C=C1CCC(c2ccc(CC(=O)O)cc2)CC1C.
What is the InChIKey of 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid?
The InChIKey is ZYEMMZABPVBNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-11-3-6-15(9-12(11)2)14-7-4-13(5-8-14)10-16(17)18/h4-5,7-8,12,15H,1,3,6,9-10H2,2H3,(H,17,18).
What are the key properties of 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid?
2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid has a molecular weight of 244.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-methylidenecyclohexyl)phenyl]acetic acid is sourced from PubChem (CID 91445932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).