4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid

C27H34O2 — CID 69104630

IUPAC4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid
SMILESCCCCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H34O2/c1-6-7-8-21(17-19-9-11-20(12-10-19)25(28)29)22-13-14-23-24(18-22)27(4,5)16-15-26(23,2)3/h9-14,17-18H,6-8,15-16H2,1-5H3,(H,28,29)
InChIKeyVVVPQLIUALZTGS-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.46
Rot. Bonds6

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

4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid (PubChem CID 69104630) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid
PubChem CID69104630
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid
SMILESCCCCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H34O2/c1-6-7-8-21(17-19-9-11-20(12-10-19)25(28)29)22-13-14-23-24(18-22)27(4,5)16-15-26(23,2)3/h9-14,17-18H,6-8,15-16H2,1-5H3,(H,28,29)
InChIKeyVVVPQLIUALZTGS-UHFFFAOYSA-N
XLogP7.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.46
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-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid?
The IUPAC name of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid (CID 69104630) is 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid is CCCCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid?
The InChIKey is VVVPQLIUALZTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-6-7-8-21(17-19-9-11-20(12-10-19)25(28)29)22-13-14-23-24(18-22)27(4,5)16-15-26(23,2)3/h9-14,17-18H,6-8,15-16H2,1-5H3,(H,28,29).
What are the key properties of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid?
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid has a molecular weight of 390.57 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid is sourced from PubChem (CID 69104630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).