4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid

C25H30O4 — CID 10178766

IUPAC4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid
SMILESCc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)OCCO1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H30O4/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(28-12-13-29-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27)
InChIKeyIDVFJUSYLBAGDL-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.29
Rot. Bonds3

About 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid

4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid (PubChem CID 10178766) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid
PubChem CID10178766
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid
SMILESCc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)OCCO1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H30O4/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(28-12-13-29-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27)
InChIKeyIDVFJUSYLBAGDL-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid?
The IUPAC name of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid (CID 10178766) is 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid is Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)OCCO1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid?
The InChIKey is IDVFJUSYLBAGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(28-12-13-29-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27).
What are the key properties of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid?
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid has a molecular weight of 394.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid is sourced from PubChem (CID 10178766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).