2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid

C14H22O4 — CID 175835677

IUPAC2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCC(C)OC(=O)C1CC=CC(C)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-4-6-10(3)18-14(17)11-8-5-7-9(2)12(11)13(15)16/h5,7,9-12H,4,6,8H2,1-3H3,(H,15,16)
InChIKeyIZANBQYGLKJPMN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.63
Rot. Bonds5

About 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid

2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 175835677) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID175835677
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCC(C)OC(=O)C1CC=CC(C)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-4-6-10(3)18-14(17)11-8-5-7-9(2)12(11)13(15)16/h5,7,9-12H,4,6,8H2,1-3H3,(H,15,16)
InChIKeyIZANBQYGLKJPMN-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
dipropyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938232
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
6-(17-methyloctadecan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473517
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
pentan-2-yl 4-aminooxolane-3-carboxylate
CID 102982710
3-hexylcyclohex-4-ene-1,2-dicarboxylic acid
CID 154117013
pentan-2-yl 2-(aminomethyl)cyclopentane-1-carboxylate
CID 102982666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 175835677) is 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCC(C)OC(=O)C1CC=CC(C)C1C(=O)O.
What is the InChIKey of 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is IZANBQYGLKJPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-6-10(3)18-14(17)11-8-5-7-9(2)12(11)13(15)16/h5,7,9-12H,4,6,8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid?
2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 175835677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).