1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid

C11H17ClO3 — CID 87815376

IUPAC1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)(C(=O)Cl)CC1
InChIInChI=1S/C11H17ClO3/c1-7(2)8-3-5-11(6-4-8,9(12)13)10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyVCWVWYNROWCZIV-UHFFFAOYSA-N
MW232.71 g/mol
LogP2.67
Rot. Bonds3

About 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid

1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 87815376) has the molecular formula C11H17ClO3 and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID87815376
Molecular FormulaC11H17ClO3
Molecular Weight232.71 g/mol
Exact Mass232.09
IUPAC Name1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)(C(=O)Cl)CC1
InChIInChI=1S/C11H17ClO3/c1-7(2)8-3-5-11(6-4-8,9(12)13)10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyVCWVWYNROWCZIV-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 87815376) is 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(C(=O)O)(C(=O)Cl)CC1.
What is the InChIKey of 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is VCWVWYNROWCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO3/c1-7(2)8-3-5-11(6-4-8,9(12)13)10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 232.71 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 87815376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).