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

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

(Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid (PubChem CID 70181443) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid.

Molecular Properties

Compound Name	(Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid
PubChem CID	70181443
Molecular Formula	C25H34O3
Molecular Weight	382.54 g/mol
Exact Mass	382.25
IUPAC Name	(Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid
SMILES	COC1(/C(C)=C\C(=O)O)CCC2(c3ccc4c(c3)C(C)(C)CCC4(C)C)CC12
InChI	InChI=1S/C25H34O3/c1-16(13-21(26)27)25(28-6)12-11-24(15-20(24)25)17-7-8-18-19(14-17)23(4,5)10-9-22(18,2)3/h7-8,13-14,20H,9-12,15H2,1-6H3,(H,26,27)/b16-13-
InChIKey	HGOYERQIFUWSDM-SSZFMOIBSA-N
XLogP	5.50
TPSA	46.53 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid?

The IUPAC name of (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid (CID 70181443) is (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid.

What is the SMILES notation for (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid?

The canonical SMILES for (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid is COC1(/C(C)=C\C(=O)O)CCC2(c3ccc4c(c3)C(C)(C)CCC4(C)C)CC12.

What is the InChIKey of (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid?

The InChIKey is HGOYERQIFUWSDM-SSZFMOIBSA-N. The full InChI is InChI=1S/C25H34O3/c1-16(13-21(26)27)25(28-6)12-11-24(15-20(24)25)17-7-8-18-19(14-17)23(4,5)10-9-22(18,2)3/h7-8,13-14,20H,9-12,15H2,1-6H3,(H,26,27)/b16-13-.

What are the key properties of (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid?

(Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid has a molecular weight of 382.54 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid is sourced from PubChem (CID 70181443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).