4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid

C31H42O2 — CID 54139601

IUPAC4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid
SMILESCCC(CC)CCc1cc2c(cc1C(C)=Cc1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C31H42O2/c1-9-22(10-2)11-16-25-18-27-28(31(7,8)21(4)30(27,5)6)19-26(25)20(3)17-23-12-14-24(15-13-23)29(32)33/h12-15,17-19,21-22H,9-11,16H2,1-8H3,(H,32,33)
InChIKeyOADUWFGOMVCCCY-UHFFFAOYSA-N
MW446.68 g/mol
LogP8.52
Rot. Bonds8

About 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid

4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid (PubChem CID 54139601) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid
PubChem CID54139601
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Name4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid
SMILESCCC(CC)CCc1cc2c(cc1C(C)=Cc1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C31H42O2/c1-9-22(10-2)11-16-25-18-27-28(31(7,8)21(4)30(27,5)6)19-26(25)20(3)17-23-12-14-24(15-13-23)29(32)33/h12-15,17-19,21-22H,9-11,16H2,1-8H3,(H,32,33)
InChIKeyOADUWFGOMVCCCY-UHFFFAOYSA-N
XLogP8.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 58.52
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-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid (CID 54139601) is 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid is CCC(CC)CCc1cc2c(cc1C(C)=Cc1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.
What is the InChIKey of 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid?
The InChIKey is OADUWFGOMVCCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O2/c1-9-22(10-2)11-16-25-18-27-28(31(7,8)21(4)30(27,5)6)19-26(25)20(3)17-23-12-14-24(15-13-23)29(32)33/h12-15,17-19,21-22H,9-11,16H2,1-8H3,(H,32,33).
What are the key properties of 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid?
4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid has a molecular weight of 446.68 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(3-ethylpentyl)-1,1,2,3,3-pentamethyl-2H-inden-5-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 54139601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).