2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid

C13H20O4 — CID 154273467

IUPAC2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)C=CCCC1C(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-9-17-12(16)13(2)8-6-5-7-10(13)11(14)15/h6,8,10H,3-5,7,9H2,1-2H3,(H,14,15)
InChIKeyGIPANNXMWOIXSO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds5

About 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid

2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 154273467) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID154273467
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)C=CCCC1C(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-9-17-12(16)13(2)8-6-5-7-10(13)11(14)15/h6,8,10H,3-5,7,9H2,1-2H3,(H,14,15)
InChIKeyGIPANNXMWOIXSO-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522
4-Cyclohexene-1,2-dicarboxylic acid, ester with 2,2-dimethyl-1,3-propanediol
CID 107083
2-Hydrogen 1-Methyl (1S,2R)-1,2,3,6-Tetrahydrophthalate
CID 5325907
3,3,5-Trimethyl-4-cyclohexene-1,2-dicarboxylic acid
CID 2827410
1-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 3019601
Diethyl (1R,2R)-cyclohex-4-ene-1,2-dicarboxylate
CID 12358152
Dibutyl 4-cyclohexene-1,2-dicarboxylate, cis-
CID 92938979
6,6'-[(2,2-Dimethyl-1,3-propanediyl)bis(oxycarbonyl)]di(3-cyclohexene-1-carboxylic acid)
CID 20841611
6-(Acetoxymethyl)-3-methyl-3-cyclohexene-1-carboxylic acid
CID 4621669
Methyltetrahydrophthalic acid
CID 152935
1-Cyclohexene-3,4-dicarboxylic acid, dioctyl ester
CID 3028120
rel-1,2-Diethyl (1R,2S)-4-cyclohexene-1,2-dicarboxylate
CID 11276195

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid (CID 154273467) is 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid is CCCCOC(=O)C1(C)C=CCCC1C(=O)O.
What is the InChIKey of 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is GIPANNXMWOIXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-9-17-12(16)13(2)8-6-5-7-10(13)11(14)15/h6,8,10H,3-5,7,9H2,1-2H3,(H,14,15).
What are the key properties of 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid?
2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 154273467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).