4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid

C27H34O3 — CID 10201402

IUPAC4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(Oc3ccc(C(=O)O)cc3)C3CCCC3)ccc21
InChIInChI=1S/C27H34O3/c1-26(2)15-16-27(3,4)23-17-20(11-14-22(23)26)24(18-7-5-6-8-18)30-21-12-9-19(10-13-21)25(28)29/h9-14,17-18,24H,5-8,15-16H2,1-4H3,(H,28,29)
InChIKeyIIPIPQKNZOGDOC-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.04
Rot. Bonds5

About 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid

4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid (PubChem CID 10201402) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid
PubChem CID10201402
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(Oc3ccc(C(=O)O)cc3)C3CCCC3)ccc21
InChIInChI=1S/C27H34O3/c1-26(2)15-16-27(3,4)23-17-20(11-14-22(23)26)24(18-7-5-6-8-18)30-21-12-9-19(10-13-21)25(28)29/h9-14,17-18,24H,5-8,15-16H2,1-4H3,(H,28,29)
InChIKeyIIPIPQKNZOGDOC-UHFFFAOYSA-N
XLogP7.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid?
The IUPAC name of 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid (CID 10201402) is 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid?
The canonical SMILES for 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(Oc3ccc(C(=O)O)cc3)C3CCCC3)ccc21.
What is the InChIKey of 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid?
The InChIKey is IIPIPQKNZOGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-26(2)15-16-27(3,4)23-17-20(11-14-22(23)26)24(18-7-5-6-8-18)30-21-12-9-19(10-13-21)25(28)29/h9-14,17-18,24H,5-8,15-16H2,1-4H3,(H,28,29).
What are the key properties of 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid?
4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid has a molecular weight of 406.57 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 10201402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).