4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid

C30H34O4 — CID 16661644

IUPAC4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCO)ccc21
InChIInChI=1S/C30H34O4/c1-29(2)14-15-30(3,4)26-19-23(10-12-25(26)29)24-18-22(11-13-27(24)34-17-5-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,5,14-17H2,1-4H3,(H,32,33)
InChIKeyCPUYTQLSRRIINE-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.83
Rot. Bonds7

About 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid

4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (PubChem CID 16661644) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
PubChem CID16661644
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCO)ccc21
InChIInChI=1S/C30H34O4/c1-29(2)14-15-30(3,4)26-19-23(10-12-25(26)29)24-18-22(11-13-27(24)34-17-5-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,5,14-17H2,1-4H3,(H,32,33)
InChIKeyCPUYTQLSRRIINE-UHFFFAOYSA-N
XLogP6.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (CID 16661644) is 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCO)ccc21.
What is the InChIKey of 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The InChIKey is CPUYTQLSRRIINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-29(2)14-15-30(3,4)26-19-23(10-12-25(26)29)24-18-22(11-13-27(24)34-17-5-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,5,14-17H2,1-4H3,(H,32,33).
What are the key properties of 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid has a molecular weight of 458.60 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 16661644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).