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

C24H29NO2 — CID 6366734

IUPAC6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
SMILESC/C(=C\c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H29NO2/c1-15(11-18-8-7-17(14-25-18)22(26)27)19-13-21-20(12-16(19)2)23(3,4)9-10-24(21,5)6/h7-8,11-14H,9-10H2,1-6H3,(H,26,27)/b15-11+
InChIKeyGAZWXMUOJOGOHH-RVDMUPIBSA-N
MW363.50 g/mol
LogP6.00
Rot. Bonds3

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

6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid (PubChem CID 6366734) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
PubChem CID6366734
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
SMILESC/C(=C\c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H29NO2/c1-15(11-18-8-7-17(14-25-18)22(26)27)19-13-21-20(12-16(19)2)23(3,4)9-10-24(21,5)6/h7-8,11-14H,9-10H2,1-6H3,(H,26,27)/b15-11+
InChIKeyGAZWXMUOJOGOHH-RVDMUPIBSA-N
XLogP6.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid (CID 6366734) is 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid is C/C(=C\c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The InChIKey is GAZWXMUOJOGOHH-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H29NO2/c1-15(11-18-8-7-17(14-25-18)22(26)27)19-13-21-20(12-16(19)2)23(3,4)9-10-24(21,5)6/h7-8,11-14H,9-10H2,1-6H3,(H,26,27)/b15-11+.
What are the key properties of 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6366734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).