1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

C17H22O7 — CID 141043063

IUPAC1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC(=O)OCCC1=C(C)C=CC(C(=O)OCCC)C1(O)C(=O)O
InChIInChI=1S/C17H22O7/c1-4-9-24-15(19)13-7-6-11(3)12(17(13,22)16(20)21)8-10-23-14(18)5-2/h5-7,13,22H,2,4,8-10H2,1,3H3,(H,20,21)
InChIKeyAWUOYDJAMLVXCR-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.38
Rot. Bonds8

About 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141043063) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141043063
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC(=O)OCCC1=C(C)C=CC(C(=O)OCCC)C1(O)C(=O)O
InChIInChI=1S/C17H22O7/c1-4-9-24-15(19)13-7-6-11(3)12(17(13,22)16(20)21)8-10-23-14(18)5-2/h5-7,13,22H,2,4,8-10H2,1,3H3,(H,20,21)
InChIKeyAWUOYDJAMLVXCR-UHFFFAOYSA-N
XLogP1.38
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (CID 141043063) is 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is C=CC(=O)OCCC1=C(C)C=CC(C(=O)OCCC)C1(O)C(=O)O.
What is the InChIKey of 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is AWUOYDJAMLVXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7/c1-4-9-24-15(19)13-7-6-11(3)12(17(13,22)16(20)21)8-10-23-14(18)5-2/h5-7,13,22H,2,4,8-10H2,1,3H3,(H,20,21).
What are the key properties of 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-2-(2-prop-2-enoyloxyethyl)-6-propoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141043063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).