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

C27H32O2 — CID 54131093

IUPAC3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
SMILESCC(C=Cc1ccccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C)=CC(=O)O
InChIInChI=1S/C27H32O2/c1-18(15-25(28)29)11-12-20-9-7-8-10-21(20)22-17-24-23(16-19(22)2)26(3,4)13-14-27(24,5)6/h7-12,15-17H,13-14H2,1-6H3,(H,28,29)
InChIKeyNULAMGYUPRGSTE-UHFFFAOYSA-N
MW388.55 g/mol
LogP7.06
Rot. Bonds4

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

3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid (PubChem CID 54131093) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is 3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
PubChem CID54131093
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
SMILESCC(C=Cc1ccccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C)=CC(=O)O
InChIInChI=1S/C27H32O2/c1-18(15-25(28)29)11-12-20-9-7-8-10-21(20)22-17-24-23(16-19(22)2)26(3,4)13-14-27(24,5)6/h7-12,15-17H,13-14H2,1-6H3,(H,28,29)
InChIKeyNULAMGYUPRGSTE-UHFFFAOYSA-N
XLogP7.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 57.06
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-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid (CID 54131093) is 3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid is CC(C=Cc1ccccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C)=CC(=O)O.
What is the InChIKey of 3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The InChIKey is NULAMGYUPRGSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2/c1-18(15-25(28)29)11-12-20-9-7-8-10-21(20)22-17-24-23(16-19(22)2)26(3,4)13-14-27(24,5)6/h7-12,15-17H,13-14H2,1-6H3,(H,28,29).
What are the key properties of 3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid has a molecular weight of 388.55 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 54131093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).