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

C27H32O2 — CID 139816985

IUPAC2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
SMILESCC(=CC=Cc1cccc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1)C(=O)O
InChIInChI=1S/C27H32O2/c1-18(25(28)29)9-7-10-20-11-8-12-21(16-20)22-17-24-23(15-19(22)2)26(3,4)13-14-27(24,5)6/h7-12,15-17H,13-14H2,1-6H3,(H,28,29)
InChIKeyZDGYCYJMWODJRQ-UHFFFAOYSA-N
MW388.55 g/mol
LogP7.06
Rot. Bonds4

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

2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid (PubChem CID 139816985) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
PubChem CID139816985
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
SMILESCC(=CC=Cc1cccc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1)C(=O)O
InChIInChI=1S/C27H32O2/c1-18(25(28)29)9-7-10-20-11-8-12-21(16-20)22-17-24-23(15-19(22)2)26(3,4)13-14-27(24,5)6/h7-12,15-17H,13-14H2,1-6H3,(H,28,29)
InChIKeyZDGYCYJMWODJRQ-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 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid (CID 139816985) is 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid is CC(=CC=Cc1cccc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1)C(=O)O.
What is the InChIKey of 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
The InChIKey is ZDGYCYJMWODJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2/c1-18(25(28)29)9-7-10-20-11-8-12-21(16-20)22-17-24-23(15-19(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 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?
2-methyl-5-[3-(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 2-methyl-5-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 139816985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).