4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

C27H34O2 — CID 10362997

IUPAC4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H34O2/c1-17(2)21-15-23-24(27(6,7)13-12-26(23,4)5)16-22(21)18(3)14-19-8-10-20(11-9-19)25(28)29/h8-11,14-17H,12-13H2,1-7H3,(H,28,29)/b18-14+
InChIKeyZISXJFRVMXBXDD-NBVRZTHBSA-N
MW390.57 g/mol
LogP7.42
Rot. Bonds4

About 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 10362997) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
PubChem CID10362997
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H34O2/c1-17(2)21-15-23-24(27(6,7)13-12-26(23,4)5)16-22(21)18(3)14-19-8-10-20(11-9-19)25(28)29/h8-11,14-17H,12-13H2,1-7H3,(H,28,29)/b18-14+
InChIKeyZISXJFRVMXBXDD-NBVRZTHBSA-N
XLogP7.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid (CID 10362997) is 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is ZISXJFRVMXBXDD-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H34O2/c1-17(2)21-15-23-24(27(6,7)13-12-26(23,4)5)16-22(21)18(3)14-19-8-10-20(11-9-19)25(28)29/h8-11,14-17H,12-13H2,1-7H3,(H,28,29)/b18-14+.
What are the key properties of 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 390.57 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 10362997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).