6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid

C12H18O4 — CID 174530287

IUPAC6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCC(C)OC(=O)C1C=CC(C(=O)O)C(C)C1
InChIInChI=1S/C12H18O4/c1-7(2)16-12(15)9-4-5-10(11(13)14)8(3)6-9/h4-5,7-10H,6H2,1-3H3,(H,13,14)
InChIKeyYFAFKKHNMLPVFA-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.85
Rot. Bonds3

About 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid

6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid (PubChem CID 174530287) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid
PubChem CID174530287
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCC(C)OC(=O)C1C=CC(C(=O)O)C(C)C1
InChIInChI=1S/C12H18O4/c1-7(2)16-12(15)9-4-5-10(11(13)14)8(3)6-9/h4-5,7-10H,6H2,1-3H3,(H,13,14)
InChIKeyYFAFKKHNMLPVFA-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid (CID 174530287) is 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid is CC(C)OC(=O)C1C=CC(C(=O)O)C(C)C1.
What is the InChIKey of 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is YFAFKKHNMLPVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(2)16-12(15)9-4-5-10(11(13)14)8(3)6-9/h4-5,7-10H,6H2,1-3H3,(H,13,14).
What are the key properties of 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid?
6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 174530287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).