4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid

C29H36O3 — CID 70181478

IUPAC4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid
SMILESCOC1(c2ccc(C(=O)O)cc2)CCC2CC21c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H36O3/c1-18-15-23-24(27(4,5)14-13-26(23,2)3)16-22(18)28-17-21(28)11-12-29(28,32-6)20-9-7-19(8-10-20)25(30)31/h7-10,15-16,21H,11-14,17H2,1-6H3,(H,30,31)
InChIKeyTXMCRDCNGNYSEI-UHFFFAOYSA-N
MW432.60 g/mol
LogP6.64
Rot. Bonds4

About 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid

4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid (PubChem CID 70181478) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid
PubChem CID70181478
Molecular FormulaC29H36O3
Molecular Weight432.60 g/mol
Exact Mass432.27
IUPAC Name4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid
SMILESCOC1(c2ccc(C(=O)O)cc2)CCC2CC21c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H36O3/c1-18-15-23-24(27(4,5)14-13-26(23,2)3)16-22(18)28-17-21(28)11-12-29(28,32-6)20-9-7-19(8-10-20)25(30)31/h7-10,15-16,21H,11-14,17H2,1-6H3,(H,30,31)
InChIKeyTXMCRDCNGNYSEI-UHFFFAOYSA-N
XLogP6.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid with MolForge

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Related Compounds

4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid
CID 54237916
3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
CID 70182368
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971
6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid
CID 70182299
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568
4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10177429
azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid
CID 67668979
4-[(Z)-1-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 6440834
1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide
CID 10360594
4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid
CID 57279387
4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid
CID 70186052

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?
The IUPAC name of 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid (CID 70181478) is 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid.
What is the SMILES notation for 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?
The canonical SMILES for 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid is COC1(c2ccc(C(=O)O)cc2)CCC2CC21c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?
The InChIKey is TXMCRDCNGNYSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O3/c1-18-15-23-24(27(4,5)14-13-26(23,2)3)16-22(18)28-17-21(28)11-12-29(28,32-6)20-9-7-19(8-10-20)25(30)31/h7-10,15-16,21H,11-14,17H2,1-6H3,(H,30,31).
What are the key properties of 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?
4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid has a molecular weight of 432.60 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid is sourced from PubChem (CID 70181478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).