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

C29H36O3 — CID 57036123

IUPAC4-[2-methoxy-5-(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)CCC2(c3cc4c(cc3C)C(C)(C)CCC4(C)C)CC21
InChIInChI=1S/C29H36O3/c1-18-15-22-23(27(4,5)12-11-26(22,2)3)16-21(18)28-13-14-29(32-6,24(28)17-28)20-9-7-19(8-10-20)25(30)31/h7-10,15-16,24H,11-14,17H2,1-6H3,(H,30,31)
InChIKeyWNKXMONSOHRYES-UHFFFAOYSA-N
MW432.60 g/mol
LogP6.64
Rot. Bonds4

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

4-[2-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid (PubChem CID 57036123) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 4-[2-methoxy-5-(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-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid
PubChem CID57036123
Molecular FormulaC29H36O3
Molecular Weight432.60 g/mol
Exact Mass432.27
IUPAC Name4-[2-methoxy-5-(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)CCC2(c3cc4c(cc3C)C(C)(C)CCC4(C)C)CC21
InChIInChI=1S/C29H36O3/c1-18-15-22-23(27(4,5)12-11-26(22,2)3)16-21(18)28-13-14-29(32-6,24(28)17-28)20-9-7-19(8-10-20)25(30)31/h7-10,15-16,24H,11-14,17H2,1-6H3,(H,30,31)
InChIKeyWNKXMONSOHRYES-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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(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-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid (CID 57036123) is 4-[2-methoxy-5-(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-5-(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-5-(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)CCC2(c3cc4c(cc3C)C(C)(C)CCC4(C)C)CC21.
What is the InChIKey of 4-[2-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?
The InChIKey is WNKXMONSOHRYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O3/c1-18-15-22-23(27(4,5)12-11-26(22,2)3)16-21(18)28-13-14-29(32-6,24(28)17-28)20-9-7-19(8-10-20)25(30)31/h7-10,15-16,24H,11-14,17H2,1-6H3,(H,30,31).
What are the key properties of 4-[2-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?
4-[2-methoxy-5-(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-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid is sourced from PubChem (CID 57036123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).