4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid

C24H32O2 — CID 162445228

IUPAC4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(C1=CC2C(C=C1C)C(C)(C)CCC2(C)C)C1C=CC(C(=O)O)=CC1
InChIInChI=1S/C24H32O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7,9-10,13-14,17,20-21H,2,8,11-12H2,1,3-6H3,(H,25,26)
InChIKeyNRFBHGDMFRDQAJ-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.09
Rot. Bonds3

About 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid

4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 162445228) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID162445228
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(C1=CC2C(C=C1C)C(C)(C)CCC2(C)C)C1C=CC(C(=O)O)=CC1
InChIInChI=1S/C24H32O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7,9-10,13-14,17,20-21H,2,8,11-12H2,1,3-6H3,(H,25,26)
InChIKeyNRFBHGDMFRDQAJ-UHFFFAOYSA-N
XLogP6.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 162445228) is 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid is C=C(C1=CC2C(C=C1C)C(C)(C)CCC2(C)C)C1C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is NRFBHGDMFRDQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7,9-10,13-14,17,20-21H,2,8,11-12H2,1,3-6H3,(H,25,26).
What are the key properties of 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid?
4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 352.52 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)ethenyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 162445228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).