3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid

C26H30O2 — CID 57075355

IUPAC3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
SMILESCC(C=Cc1cccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1)=CC(=O)O
InChIInChI=1S/C26H30O2/c1-18(15-24(27)28)9-10-19-7-6-8-20(16-19)21-11-12-22-23(17-21)26(4,5)14-13-25(22,2)3/h6-12,15-17H,13-14H2,1-5H3,(H,27,28)
InChIKeyFINCSIVUKQSUGX-UHFFFAOYSA-N
MW374.52 g/mol
LogP6.75
Rot. Bonds4

About 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid

3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid (PubChem CID 57075355) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
PubChem CID57075355
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
IUPAC Name3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
SMILESCC(C=Cc1cccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1)=CC(=O)O
InChIInChI=1S/C26H30O2/c1-18(15-24(27)28)9-10-19-7-6-8-20(16-19)21-11-12-22-23(17-21)26(4,5)14-13-25(22,2)3/h6-12,15-17H,13-14H2,1-5H3,(H,27,28)
InChIKeyFINCSIVUKQSUGX-UHFFFAOYSA-N
XLogP6.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid (CID 57075355) is 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid is CC(C=Cc1cccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1)=CC(=O)O.
What is the InChIKey of 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The InChIKey is FINCSIVUKQSUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2/c1-18(15-24(27)28)9-10-19-7-6-8-20(16-19)21-11-12-22-23(17-21)26(4,5)14-13-25(22,2)3/h6-12,15-17H,13-14H2,1-5H3,(H,27,28).
What are the key properties of 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid has a molecular weight of 374.52 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 57075355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).