5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid

C19H20O3S — CID 70476862

IUPAC5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid
SMILESC/C(=C/c1ccc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCO2
InChIInChI=1S/C19H20O3S/c1-12(10-14-5-7-17(23-14)18(20)21)13-4-6-16-15(11-13)19(2,3)8-9-22-16/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)/b12-10-
InChIKeyJZKJMDFFXJRTPS-BENRWUELSA-N
MW328.43 g/mol
LogP5.07
Rot. Bonds3

About 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid

5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid (PubChem CID 70476862) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid
PubChem CID70476862
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid
SMILESC/C(=C/c1ccc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCO2
InChIInChI=1S/C19H20O3S/c1-12(10-14-5-7-17(23-14)18(20)21)13-4-6-16-15(11-13)19(2,3)8-9-22-16/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)/b12-10-
InChIKeyJZKJMDFFXJRTPS-BENRWUELSA-N
XLogP5.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid (CID 70476862) is 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid is C/C(=C/c1ccc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCO2.
What is the InChIKey of 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid?
The InChIKey is JZKJMDFFXJRTPS-BENRWUELSA-N. The full InChI is InChI=1S/C19H20O3S/c1-12(10-14-5-7-17(23-14)18(20)21)13-4-6-16-15(11-13)19(2,3)8-9-22-16/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)/b12-10-.
What are the key properties of 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid?
5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid has a molecular weight of 328.43 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70476862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).