6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid

C23H30O3 — CID 67553081

IUPAC6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1cc2c(cc1C1(C(=O)O)C=CC=CC1CO)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H30O3/c1-15-12-18-19(22(4,5)11-10-21(18,2)3)13-17(15)23(20(25)26)9-7-6-8-16(23)14-24/h6-9,12-13,16,24H,10-11,14H2,1-5H3,(H,25,26)
InChIKeyFYFDVCLITBFAAH-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.40
Rot. Bonds3

About 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid

6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67553081) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67553081
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1cc2c(cc1C1(C(=O)O)C=CC=CC1CO)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H30O3/c1-15-12-18-19(22(4,5)11-10-21(18,2)3)13-17(15)23(20(25)26)9-7-6-8-16(23)14-24/h6-9,12-13,16,24H,10-11,14H2,1-5H3,(H,25,26)
InChIKeyFYFDVCLITBFAAH-UHFFFAOYSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid (CID 67553081) is 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid is Cc1cc2c(cc1C1(C(=O)O)C=CC=CC1CO)C(C)(C)CCC2(C)C.
What is the InChIKey of 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FYFDVCLITBFAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-15-12-18-19(22(4,5)11-10-21(18,2)3)13-17(15)23(20(25)26)9-7-6-8-16(23)14-24/h6-9,12-13,16,24H,10-11,14H2,1-5H3,(H,25,26).
What are the key properties of 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 354.49 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67553081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).