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

C24H32O3 — CID 70182368

IUPAC3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
SMILESCOC1(C=CC(=O)O)CCC2CC21c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H32O3/c1-21(2)12-13-22(3,4)19-14-16(6-7-18(19)21)24-15-17(24)8-10-23(24,27-5)11-9-20(25)26/h6-7,9,11,14,17H,8,10,12-13,15H2,1-5H3,(H,25,26)
InChIKeyLZCBBXQBSBVAIE-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.11
Rot. Bonds4

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

3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid (PubChem CID 70182368) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
PubChem CID70182368
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
SMILESCOC1(C=CC(=O)O)CCC2CC21c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H32O3/c1-21(2)12-13-22(3,4)19-14-16(6-7-18(19)21)24-15-17(24)8-10-23(24,27-5)11-9-20(25)26/h6-7,9,11,14,17H,8,10,12-13,15H2,1-5H3,(H,25,26)
InChIKeyLZCBBXQBSBVAIE-UHFFFAOYSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.11
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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The IUPAC name of 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) is 3-[2-methoxy-1-(5,5,8,8-tetramethyl-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid is COC1(C=CC(=O)O)CCC2CC21c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The InChIKey is LZCBBXQBSBVAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-21(2)12-13-22(3,4)19-14-16(6-7-18(19)21)24-15-17(24)8-10-23(24,27-5)11-9-20(25)26/h6-7,9,11,14,17H,8,10,12-13,15H2,1-5H3,(H,25,26).
What are the key properties of 3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid has a molecular weight of 368.52 g/mol, XLogP of 5.11, 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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid is sourced from PubChem (CID 70182368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).