2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid

C13H22O2 — CID 19905628

IUPAC2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(C)CCC1C(C)C
InChIInChI=1S/C13H22O2/c1-8(2)11-6-5-9(3)7-12(11)10(4)13(14)15/h8-9,11-12H,4-7H2,1-3H3,(H,14,15)
InChIKeyNTKHECGGGKOQKC-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.34
Rot. Bonds3

About 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid

2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid (PubChem CID 19905628) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid
PubChem CID19905628
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(C)CCC1C(C)C
InChIInChI=1S/C13H22O2/c1-8(2)11-6-5-9(3)7-12(11)10(4)13(14)15/h8-9,11-12H,4-7H2,1-3H3,(H,14,15)
InChIKeyNTKHECGGGKOQKC-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.34
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 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid?
The IUPAC name of 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid (CID 19905628) is 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid is C=C(C(=O)O)C1CC(C)CCC1C(C)C.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid?
The InChIKey is NTKHECGGGKOQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-8(2)11-6-5-9(3)7-12(11)10(4)13(14)15/h8-9,11-12H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid?
2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 19905628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).