5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid

C23H28O3 — CID 6366727

IUPAC5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid
SMILESC/C(=C\c1ccc(C(=O)O)o1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O3/c1-14(11-16-7-8-20(26-16)21(24)25)17-13-19-18(12-15(17)2)22(3,4)9-10-23(19,5)6/h7-8,11-13H,9-10H2,1-6H3,(H,24,25)/b14-11+
InChIKeyCCORXZBJYDJXFA-SDNWHVSQSA-N
MW352.47 g/mol
LogP6.20
Rot. Bonds3

About 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid

5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid (PubChem CID 6366727) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid
PubChem CID6366727
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid
SMILESC/C(=C\c1ccc(C(=O)O)o1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O3/c1-14(11-16-7-8-20(26-16)21(24)25)17-13-19-18(12-15(17)2)22(3,4)9-10-23(19,5)6/h7-8,11-13H,9-10H2,1-6H3,(H,24,25)/b14-11+
InChIKeyCCORXZBJYDJXFA-SDNWHVSQSA-N
XLogP6.20
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid (CID 6366727) is 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid is C/C(=C\c1ccc(C(=O)O)o1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid?
The InChIKey is CCORXZBJYDJXFA-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H28O3/c1-14(11-16-7-8-20(26-16)21(24)25)17-13-19-18(12-15(17)2)22(3,4)9-10-23(19,5)6/h7-8,11-13H,9-10H2,1-6H3,(H,24,25)/b14-11+.
What are the key properties of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid?
5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]furan-2-carboxylic acid is sourced from PubChem (CID 6366727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).