(Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid

C30H34O2 — CID 70182948

IUPAC(Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc(C2=CCC3(c4ccc5c(c4)C(C)(C)CCC5(C)C)CC23)cc1
InChIInChI=1S/C30H34O2/c1-19(16-27(31)32)20-6-8-21(9-7-20)23-12-13-30(18-26(23)30)22-10-11-24-25(17-22)29(4,5)15-14-28(24,2)3/h6-12,16-17,26H,13-15,18H2,1-5H3,(H,31,32)/b19-16-
InChIKeyQXYOGMVJHOYQLJ-MNDPQUGUSA-N
MW426.60 g/mol
LogP7.27
Rot. Bonds4

About (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid

(Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid (PubChem CID 70182948) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid
PubChem CID70182948
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name(Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc(C2=CCC3(c4ccc5c(c4)C(C)(C)CCC5(C)C)CC23)cc1
InChIInChI=1S/C30H34O2/c1-19(16-27(31)32)20-6-8-21(9-7-20)23-12-13-30(18-26(23)30)22-10-11-24-25(17-22)29(4,5)15-14-28(24,2)3/h6-12,16-17,26H,13-15,18H2,1-5H3,(H,31,32)/b19-16-
InChIKeyQXYOGMVJHOYQLJ-MNDPQUGUSA-N
XLogP7.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid?
The IUPAC name of (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid (CID 70182948) is (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid is C/C(=C/C(=O)O)c1ccc(C2=CCC3(c4ccc5c(c4)C(C)(C)CCC5(C)C)CC23)cc1.
What is the InChIKey of (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid?
The InChIKey is QXYOGMVJHOYQLJ-MNDPQUGUSA-N. The full InChI is InChI=1S/C30H34O2/c1-19(16-27(31)32)20-6-8-21(9-7-20)23-12-13-30(18-26(23)30)22-10-11-24-25(17-22)29(4,5)15-14-28(24,2)3/h6-12,16-17,26H,13-15,18H2,1-5H3,(H,31,32)/b19-16-.
What are the key properties of (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid?
(Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid has a molecular weight of 426.60 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]phenyl]but-2-enoic acid is sourced from PubChem (CID 70182948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).