4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C27H34O3 — CID 10158272

IUPAC4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCCCO)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C27H34O3/c1-26(2)14-15-27(3,4)24-18-22(21(17-23(24)26)7-5-6-16-28)13-10-19-8-11-20(12-9-19)25(29)30/h8-13,17-18,28H,5-7,14-16H2,1-4H3,(H,29,30)/b13-10+
InChIKeyZLPXPKHLVLVMFW-JLHYYAGUSA-N
MW406.57 g/mol
LogP6.22
Rot. Bonds7

About 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 10158272) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID10158272
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCCCO)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C27H34O3/c1-26(2)14-15-27(3,4)24-18-22(21(17-23(24)26)7-5-6-16-28)13-10-19-8-11-20(12-9-19)25(29)30/h8-13,17-18,28H,5-7,14-16H2,1-4H3,(H,29,30)/b13-10+
InChIKeyZLPXPKHLVLVMFW-JLHYYAGUSA-N
XLogP6.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 10158272) is 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(CCCCO)c(/C=C/c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is ZLPXPKHLVLVMFW-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H34O3/c1-26(2)14-15-27(3,4)24-18-22(21(17-23(24)26)7-5-6-16-28)13-10-19-8-11-20(12-9-19)25(29)30/h8-13,17-18,28H,5-7,14-16H2,1-4H3,(H,29,30)/b13-10+.
What are the key properties of 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 406.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 10158272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).