4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid

C28H32O2 — CID 90996188

IUPAC4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid
SMILESCCC(C)(C)C=CC1=CCC(C)(C)c2ccc(C=Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H32O2/c1-6-27(2,3)17-15-22-16-18-28(4,5)25-14-11-21(19-24(22)25)8-7-20-9-12-23(13-10-20)26(29)30/h7-17,19H,6,18H2,1-5H3,(H,29,30)
InChIKeyWHWHLVFHWWPZGE-UHFFFAOYSA-N
MW400.56 g/mol
LogP7.61
Rot. Bonds6

About 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid

4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 90996188) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid
PubChem CID90996188
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid
SMILESCCC(C)(C)C=CC1=CCC(C)(C)c2ccc(C=Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H32O2/c1-6-27(2,3)17-15-22-16-18-28(4,5)25-14-11-21(19-24(22)25)8-7-20-9-12-23(13-10-20)26(29)30/h7-17,19H,6,18H2,1-5H3,(H,29,30)
InChIKeyWHWHLVFHWWPZGE-UHFFFAOYSA-N
XLogP7.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 57.61
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-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid (CID 90996188) is 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid is CCC(C)(C)C=CC1=CCC(C)(C)c2ccc(C=Cc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is WHWHLVFHWWPZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2/c1-6-27(2,3)17-15-22-16-18-28(4,5)25-14-11-21(19-24(22)25)8-7-20-9-12-23(13-10-20)26(29)30/h7-17,19H,6,18H2,1-5H3,(H,29,30).
What are the key properties of 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid?
4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 400.56 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 90996188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).