2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid

C15H20O6 — CID 141256999

IUPAC2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)C(=O)OC1(C(=O)OCCC)C=CCCC1C(=O)O
InChIInChI=1S/C15H20O6/c1-4-9-20-14(19)15(21-13(18)10(2)3)8-6-5-7-11(15)12(16)17/h6,8,11H,2,4-5,7,9H2,1,3H3,(H,16,17)
InChIKeyIAXBXTDHWMPWAS-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.85
Rot. Bonds6

About 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid

2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 141256999) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID141256999
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)C(=O)OC1(C(=O)OCCC)C=CCCC1C(=O)O
InChIInChI=1S/C15H20O6/c1-4-9-20-14(19)15(21-13(18)10(2)3)8-6-5-7-11(15)12(16)17/h6,8,11H,2,4-5,7,9H2,1,3H3,(H,16,17)
InChIKeyIAXBXTDHWMPWAS-UHFFFAOYSA-N
XLogP1.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 141256999) is 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid is C=C(C)C(=O)OC1(C(=O)OCCC)C=CCCC1C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is IAXBXTDHWMPWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-9-20-14(19)15(21-13(18)10(2)3)8-6-5-7-11(15)12(16)17/h6,8,11H,2,4-5,7,9H2,1,3H3,(H,16,17).
What are the key properties of 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)-2-propoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 141256999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).