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

C25H34O3 — CID 54436458

IUPAC3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
SMILESCOC1(C=CC(=O)O)CCC2CC21c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H34O3/c1-16-13-19-20(23(4,5)12-11-22(19,2)3)14-18(16)25-15-17(25)7-9-24(25,28-6)10-8-21(26)27/h8,10,13-14,17H,7,9,11-12,15H2,1-6H3,(H,26,27)
InChIKeyWLBRXBOCWQBVDX-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.42
Rot. Bonds4

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

3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid (PubChem CID 54436458) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
PubChem CID54436458
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
SMILESCOC1(C=CC(=O)O)CCC2CC21c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H34O3/c1-16-13-19-20(23(4,5)12-11-22(19,2)3)14-18(16)25-15-17(25)7-9-24(25,28-6)10-8-21(26)27/h8,10,13-14,17H,7,9,11-12,15H2,1-6H3,(H,26,27)
InChIKeyWLBRXBOCWQBVDX-UHFFFAOYSA-N
XLogP5.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid (CID 54436458) is 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid is COC1(C=CC(=O)O)CCC2CC21c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The InChIKey is WLBRXBOCWQBVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-16-13-19-20(23(4,5)12-11-22(19,2)3)14-18(16)25-15-17(25)7-9-24(25,28-6)10-8-21(26)27/h8,10,13-14,17H,7,9,11-12,15H2,1-6H3,(H,26,27).
What are the key properties of 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid has a molecular weight of 382.54 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid is sourced from PubChem (CID 54436458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).