6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H19NO4 — CID 82707131

IUPAC6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CONC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(2)7-17-13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKPVPUKFLNOECRG-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.36
Rot. Bonds5

About 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 82707131) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID82707131
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CONC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(2)7-17-13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKPVPUKFLNOECRG-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 82706464
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049
(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39203617
(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962121
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458
N-(2-methylpropoxy)cyclopropanecarboxamide
CID 115410090
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
4-methyl-N-(2-methylpropoxy)cyclohexane-1-carboxamide
CID 115409857

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 82707131) is 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(C)CONC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KPVPUKFLNOECRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)7-17-13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 82707131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).