3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid

C26H32O4 — CID 121472075

IUPAC3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)OCCO3)ccc21
InChIInChI=1S/C26H32O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28)
InChIKeyLOBZKCODPZKVDD-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.30
Rot. Bonds5

About 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid

3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid (PubChem CID 121472075) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid
PubChem CID121472075
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)OCCO3)ccc21
InChIInChI=1S/C26H32O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28)
InChIKeyLOBZKCODPZKVDD-UHFFFAOYSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid with MolForge

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Related Compounds

Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
SR 11237
CID 127019
Membranolide C
CID 10429624
4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[1,3]dioxan-2-yl]-benzoic acid
CID 9952534
(2E,4E)-3-Methyl-5-[2-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[1,3]dioxolan-2-yl]-penta-2,4-dienoic acid
CID 10362613
(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]prop-2-enoic acid
CID 121472072
6-[2-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]naphthalene-2-carboxylic acid
CID 121474361
Membranolide D
CID 10022423
(2R)-2-[(1R,3S)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 134185941
(2R)-2-[(1S,3S)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 134185949
butyl 4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 13632691
3-[4-(8-Oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoic acid
CID 72206001

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid (CID 121472075) is 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid is CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)OCCO3)ccc21.
What is the InChIKey of 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid?
The InChIKey is LOBZKCODPZKVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid?
3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid has a molecular weight of 408.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 121472075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).